메뉴 건너뛰기




Volumn 15, Issue 20, 2011, Pages 3555-3565

Localization and localizability in quantum organic chemistry: Localized orbitals and localization functions

Author keywords

Delocalization; Elf; Localization; Localized orbitals

Indexed keywords

MOLECULAR ORBITALS;

EID: 80054102422     PISSN: 13852728     EISSN: None     Source Type: Journal    
DOI: 10.2174/138527211797636174     Document Type: Review
Times cited : (5)

References (170)
  • 3
    • 20044371463 scopus 로고    scopus 로고
    • Glossary of terms used in theoretical organic chemistry
    • [V.I. Glossary of terms used in theoretical organic chemistry. Pure Appl. Chem. 1999, 71, 1919-1981.
    • (1999) Pure Appl. Chem. , vol.71 , pp. 1919-1981
  • 4
    • 0002144317 scopus 로고
    • The Atom and the Molecule
    • Lewis, G.N. The Atom and the Molecule. J. Am. Chem. Soc. 1916, 38, 762-786.
    • (1916) J. Am. Chem. Soc. , vol.38 , pp. 762-786
    • Lewis, G.N.1
  • 8
    • 33749113333 scopus 로고    scopus 로고
    • Electron domains and the VSEPR model of molecular Geometry
    • Gillespie, R.J.; Robinson, E.A. Electron domains and the VSEPR model of molecular Geometry. Angew. Chem. Int. Ed. Engl. 1996, 35, 495-514.
    • (1996) Angew. Chem. Int. Ed. Engl. , vol.35 , pp. 495-514
    • Gillespie, R.J.1    Robinson, E.A.2
  • 9
    • 0011085390 scopus 로고
    • A Modification of the Lewis-Langmuir Octet Rule
    • Linnett, J.W. A Modification of the Lewis-Langmuir Octet Rule. J. Am. Chem. Soc. 1961, 83, 2643-2653.
    • (1961) J. Am. Chem. Soc. , vol.83 , pp. 2643-2653
    • Linnett, J.W.1
  • 11
    • 0039658230 scopus 로고
    • Toward a magnetic description of metals in terms of interstitial molecular orbitals. II. Onedimensional infinite system: The lithium chain
    • Lepetit, M.B.; Aprà, E.; Malrieu, J.P.; Dovesi, R. Toward a magnetic description of metals in terms of interstitial molecular orbitals. II. Onedimensional infinite system: The lithium chain. Phys. Rev. B 1992, 46, 12974-12980.
    • (1992) Phys. Rev. B , vol.46 , pp. 12974-12980
    • Lepetit, M.B.1    Aprà, E.2    Malrieu, J.P.3    Dovesi, R.4
  • 12
    • 0346662772 scopus 로고
    • Un parcours initiatique au probléme à N-corps, à l'intention des physico chimistes. Proposition pédagogique
    • [Malrieu, J.P.; Maynau, D. Un parcours initiatique au probléme à N-corps, à l'intention des physico chimistes. Proposition pédagogique. J. Chim. Phys. 1978, 75, 31-42.
    • (1978) J. Chim. Phys. , vol.75 , pp. 31-42
    • Malrieu, J.P.1    Maynau, D.2
  • 13
    • 0346626228 scopus 로고
    • Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case
    • Del Re, G.; Ladik, J.; Biczó, G. Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case. Phys. Rev. 1967, 155, 997.
    • (1967) Phys. Rev. , vol.155 , pp. 997
    • Del Re, G.1    Ladik, J.2    Biczó, G.3
  • 14
    • 84995198231 scopus 로고
    • L'Etude Théorique des Systèmes Périodiques. I. La Méthode LCAO-HCO
    • André, J.M.; Gouverneur, L.; Leroy, G. L'Etude Théorique des Systèmes Périodiques. I. La Méthode LCAO-HCO. Int. J. Quant. Chem. 1967, 1, 427-450.
    • (1967) Int. J. Quant. Chem. , vol.1 , pp. 427-450
    • André, J.M.1    Gouverneur, L.2    Leroy, G.3
  • 15
    • 0003400758 scopus 로고
    • Hartree-Fock Ab initio treatment of crystalline systems
    • Springer-Verlag: Berlin
    • Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, vol. 48. Springer-Verlag: Berlin, 1988.
    • (1988) Lecture Notes in Chemistry , vol.48
    • Pisani, C.1    Dovesi, R.2    Roetti, C.3
  • 16
    • 63149140829 scopus 로고    scopus 로고
    • Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
    • [Neese, F.; Wennmohs, F.; Hansen, A. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. J. Chem. Phys. 2009, 130, 114108.
    • (2009) J. Chem. Phys. , vol.130 , pp. 114108
    • Neese, F.1    Wennmohs, F.2    Hansen, A.3
  • 17
    • 0009562013 scopus 로고
    • Direct determination of localized SCF orbitals
    • Daudey, J.P. Direct determination of localized SCF orbitals. Chem. Phys. Lett. 1974, 24, 574-578.
    • (1974) Chem. Phys. Lett. , vol.24 , pp. 574-578
    • Daudey, J.P.1
  • 18
    • 0012324384 scopus 로고
    • Theoretical studies of molecular conformation. II: Application of the SIBFA procedure to molecules containing carbonyl and carboxylate oxygens and amide nitrogens
    • [Gresh, N.; Pullman, A.; Claverie, P. Theoretical studies of molecular conformation. II: Application of the SIBFA procedure to molecules containing carbonyl and carboxylate oxygens and amide nitrogens. Theor. Chim. Acta (Berlin) 1985, 67, 11-32.
    • (1985) Theor. Chim. Acta (Berlin) , vol.67 , pp. 11-32
    • Gresh, N.1    Pullman, A.2    Claverie, P.3
  • 22
    • 33744598432 scopus 로고
    • Density functional/Wannier function theory for systems of very many atoms
    • Kohn, W. Density functional/Wannier function theory for systems of very many atoms. Chem. Phys. Lett. 1993, 208, 167-172.
    • (1993) Chem. Phys. Lett. , vol.208 , pp. 167-172
    • Kohn, W.1
  • 25
    • 33645294902 scopus 로고    scopus 로고
    • Group functions approach based on the combination of strictly local geminals and molecular orbitals
    • [Tokmachev, A.M.; Tchougréeff, A.L. Group functions approach based on the combination of strictly local geminals and molecular orbitals. Int. J. Quant. Chem. 2006, 106, 571-587.
    • (2006) Int. J. Quant. Chem. , vol.106 , pp. 571-587
    • Tokmachev, A.M.1    Tchougréeff, A.L.2
  • 26
    • 0030588825 scopus 로고    scopus 로고
    • An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: A Hartree- Fock study of lithium hydride
    • Shukla, A.; Dolg, M.; Stoll, H.; Fulde, P. An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: a Hartree- Fock study of lithium hydride. Chem. Phys. Lett. 1996, 262, 213-218.
    • (1996) Chem. Phys. Lett. , vol.262 , pp. 213-218
    • Shukla, A.1    Dolg, M.2    Stoll, H.3    Fulde, P.4
  • 27
    • 0001205721 scopus 로고    scopus 로고
    • Direct determination of localized Hartree-Fock orbitals as a step toward N scaling procedures
    • Rubio, J.; Povill, A.; Malrieu, J.P.; Reinhardt, P. Direct determination of localized Hartree-Fock orbitals as a step toward N scaling procedures. J. Chem. Phys. 1997, 107, 10044-10050.
    • (1997) J. Chem. Phys. , vol.107 , pp. 10044-10050
    • Rubio, J.1    Povill, A.2    Malrieu, J.P.3    Reinhardt, P.4
  • 28
    • 3042691933 scopus 로고
    • Canonical Configurational Interaction Procedure
    • Foster, J.M.; Boys, S.F. Canonical Configurational Interaction Procedure. Rev. Mod. Phys. 1960, 32, 300-302.
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 300-302
    • Foster, J.M.1    Boys, S.F.2
  • 29
    • 36849109736 scopus 로고
    • Density Localization of Atomic and Molecular Orbitals
    • W. Density Localization of Atomic and Molecular Orbitals. I. J. Chem. Phys. 1972, 56, 4290-4297.
    • (1972) I. J. Chem. Phys. , vol.56 , pp. 4290-4297
  • 30
    • 7544236830 scopus 로고
    • Localized Atomic and Molecular Orbitals
    • Edmiston, C.; Ruedenberg, K. Localized Atomic and Molecular Orbitals. Rev. Mod. Phys. 1963, 35, 457-464.
    • (1963) Rev. Mod. Phys. , vol.35 , pp. 457-464
    • Edmiston, C.1    Ruedenberg, K.2
  • 31
    • 3142753249 scopus 로고
    • A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions
    • Pipek, J.; Mezey, P.G. A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions. J. Chem. Phys. 1989, 90, 4916-4926.
    • (1989) J. Chem. Phys. , vol.90 , pp. 4916-4926
    • Pipek, J.1    Mezey, P.G.2
  • 33
    • 55349110273 scopus 로고    scopus 로고
    • A local contracted treatment of single and double excitations
    • [Reinhardt, P.; Zhang, H.; Ma, J.; Malrieu, J.P. A local contracted treatment of single and double excitations. J. Chem. Phys. 2008, 129, 164106.
    • (2008) J. Chem. Phys. , vol.129 , pp. 164106
    • Reinhardt, P.1    Zhang, H.2    Ma, J.3    Malrieu, J.P.4
  • 34
    • 0346498124 scopus 로고    scopus 로고
    • Low-order scaling local electron correlation methods. I. Linear scaling local MP2
    • Schütz, M.; Hetzer, G.; Werner, H.J. Low-order scaling local electron correlation methods. I. Linear scaling local MP2. J. Chem. Phys. 1999, 111, 5691-5705.
    • (1999) J. Chem. Phys. , vol.111 , pp. 5691-5705
    • Schütz, M.1    Hetzer, G.2    Werner, H.J.3
  • 35
    • 84990723621 scopus 로고
    • Formulation of the coupled cluster theory with localized orbitals in correlation calculations on polymers
    • Förner, W. Formulation of the coupled cluster theory with localized orbitals in correlation calculations on polymers. Int. J. Quant. Chem. 1992, 43, 221-250.
    • (1992) Int. J. Quant. Chem. , vol.43 , pp. 221-250
    • Förner, W.1
  • 36
    • 0000277432 scopus 로고    scopus 로고
    • Linear scaling second-order Moller-Plesset theory in the atomic orbital basis for large molecular systems
    • Ayala, P.Y.; Scuseria, G.E. Linear scaling second-order Moller-Plesset theory in the atomic orbital basis for large molecular systems. J. Chem. Phys. 1999. 110, 3660-3671.
    • (1999) J. Chem. Phys. , vol.110 , pp. 3660-3671
    • Ayala, P.Y.1    Scuseria, G.E.2
  • 37
    • 4243690324 scopus 로고    scopus 로고
    • Maximally localized generalized Wannier functions for composite energy bands
    • Marzari, N.; Vanderbilt, D. Maximally localized generalized Wannier functions for composite energy bands. Phys. Rev. B 1997, 56, 12847-12865.
    • (1997) Phys. Rev. B , vol.56 , pp. 12847-12865
    • Marzari, N.1    Vanderbilt, D.2
  • 38
    • 0000459651 scopus 로고
    • PNO[Single Bond]CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane
    • Meyer, W. PNO[Single Bond]CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane. J. Chem. Phys. 1973, 58, 1017-1035.
    • (1973) J. Chem. Phys. , vol.58 , pp. 1017-1035
    • Meyer, W.1
  • 39
    • 36549103461 scopus 로고
    • Fourth-order Mo-slashller-Plessett perturbation theory in the local correlation treatment. I. Method
    • Saebø, S.; Pulay, P. Fourth-order Mo-slashller-Plessett perturbation theory in the local correlation treatment. I. Method. J. Chem. Phys. 1987, 86, 914-922.
    • (1987) J. Chem. Phys. , vol.86 , pp. 914-922
    • Saebø, S.1    Pulay, P.2
  • 41
    • 0000509295 scopus 로고
    • Perico, A. Uniform Localization of Atomic and Molecular Orbitals
    • Magnasco, V.; Perico, A. Uniform Localization of Atomic and Molecular Orbitals. I. J. Chem. Phys. 1967, 47, 971-981.
    • (1967) I. J. Chem. Phys. , vol.47 , pp. 971-981
    • Magnasco, V.1
  • 43
    • 36549103221 scopus 로고
    • Natural localized molecular orbitals
    • [Reed, A.E.; Weinhold, F. Natural localized molecular orbitals. J. Chem. Phys. 1985, 83, 1736-1740.
    • (1985) J. Chem. Phys. , vol.83 , pp. 1736-1740
    • Reed, A.E.1    Weinhold, F.2
  • 44
    • 0011083499 scopus 로고
    • Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
    • Reed, A.E.; Curtiss, L.A.; Weinhold, F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 1988, 88, 899-926.
    • (1988) Chem. Rev. , vol.88 , pp. 899-926
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 45
    • 0012877182 scopus 로고
    • Introduction to the Loge Theory
    • In O. Chalvet; R. Daudel; S. Diner; J.P. Malrieu, eds., Reidel: Dordrecht
    • Daudel, R. Introduction to the Loge Theory. In O. Chalvet; R. Daudel; S. Diner; J.P. Malrieu, eds., Localization and Delocalization in quantum Chemistry, Reidel: Dordrecht, vol. I, 1975, pp. 3-8.
    • (1975) Localization and Delocalization in Quantum Chemistry , vol.1 , pp. 3-8
    • Daudel, R.1
  • 46
    • 33846581360 scopus 로고
    • Sur la localisabilité des corpuscules dans les noyaux et les cortéges électroniques des atomes et des molécules
    • Daudel, R. Sur la localisabilité des corpuscules dans les noyaux et les cortéges électroniques des atomes et des molécules. Compt. Rend. Acad. Sci. 1953, 237, 601-603.
    • (1953) Compt. Rend. Acad. Sci. , vol.237 , pp. 601-603
    • Daudel, R.1
  • 47
    • 0040639778 scopus 로고
    • Théorie de la localisabilité des corpuscules.1. La notion de loge et la signification géometrique de la notion de couche dans le cortège électronique des atomes
    • Daudel, R.; Odiot, S.; Brion, H. Théorie de la localisabilité des corpuscules.1. La notion de loge et la signification géometrique de la notion de couche dans le cortège électronique des atomes. J. Chim. Phys. 1954, 51, 74-77.
    • (1954) J. Chim. Phys. , vol.51 , pp. 74-77
    • Daudel, R.1    Odiot, S.2    Brion, H.3
  • 48
    • 0000285401 scopus 로고
    • Localizability of Electrons in Atoms and Molecules-Application to the Study of the Notion of Shell and of the Nature of Chemical Bonds
    • Daudel, R.; Brion, H.; Odiot, S. Localizability of Electrons in Atoms and Molecules-Application to the Study of the Notion of Shell and of the Nature of Chemical Bonds. J. Chem. Phys. 1955, 23, 2080-2083.
    • (1955) J. Chem. Phys. , vol.23 , pp. 2080-2083
    • Daudel, R.1    Brion, H.2    Odiot, S.3
  • 50
    • 79953028227 scopus 로고
    • Introduction of information theory in study of electron localizability in atoms and molecules
    • Aslangul, C. Introduction of information theory in study of electron localizability in atoms and molecules. Compt. Rend. Acad. Sci. Ser. B 1971. 272, 1.
    • (1971) Compt. Rend. Acad. Sci. Ser. B , vol.272 , pp. 1
    • Aslangul, C.1
  • 51
    • 0002448176 scopus 로고
    • Aspects of the Localizability of Electrons and Molecules: Loge Theory and Related Methods
    • In P.O. Löwdin, ed.Academic Press: New York
    • Aslangul, C.; Constanciel, R.; Daudel, R.; Kottis, P. Aspects of the Localizability of Electrons and Molecules: Loge Theory and Related Methods. In P.O. Löwdin, ed., Advances in Quantum Chemistry, Academic Press: New York, vol. 6, 1972, pp. 93-141.
    • (1972) Advances in Quantum Chemistry , vol.6 , pp. 93-141
    • Aslangul, C.1    Constanciel, R.2    Daudel, R.3    Kottis, P.4
  • 52
    • 84987143981 scopus 로고
    • The loge theory as a starting point for variational calculations. I. General formalism
    • Aslangul, C.; Constanciel, R.; Daudel, R.; Esnault, L.; Ludeña, E.V. The loge theory as a starting point for variational calculations. I. General formalism. Int. J. Quant. Chem. 1974, 8, 499-522.
    • (1974) Int. J. Quant. Chem. , vol.8 , pp. 499-522
    • Aslangul, C.1    Constanciel, R.2    Daudel, R.3    Esnault, L.4    Ludeña, E.V.5
  • 53
    • 2442436500 scopus 로고    scopus 로고
    • How electrons guard the space: Shape optimization with probability distribution criteria
    • Cancès, E.; Keriven, R.; Lodier, F.; Savin, A. How electrons guard the space: shape optimization with probability distribution criteria. Theor. Chem. Acc. 2004. 111, 373-380.
    • (2004) Theor. Chem. Acc. , vol.111 , pp. 373-380
    • Cancès, E.1    Keriven, R.2    Lodier, F.3    Savin, A.4
  • 56
    • 0001618621 scopus 로고
    • Statistical and Stochastic Aspects of the Delocalization Problem in Quantum Mechanics
    • In O. Chalvet; R. Daudel; S. Diner; J.P. Malrieu, eds., Reidel: Dordrecht
    • Diner, S.; Claverie, P. Statistical and Stochastic Aspects of the Delocalization Problem in Quantum Mechanics. In O. Chalvet; R. Daudel; S. Diner; J.P. Malrieu, eds., Localization and Delocalization in Quantum Chemistry, Reidel: Dordrecht, vol. II, 1976, pp. 395-448.
    • (1976) Localization and Delocalization in Quantum Chemistry , vol.2 , pp. 395-448
    • Diner, S.1    Claverie, P.2
  • 57
    • 33847801737 scopus 로고
    • Spatial localization of the electronic pair and number distributions in molecules
    • Bader, R.F.W.; Stephens, M.E. Spatial localization of the electronic pair and number distributions in molecules. J. Am. Chem. Soc. 1975, 97, 7391-7399.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 7391-7399
    • Bader, R.F.W.1    Stephens, M.E.2
  • 58
    • 33751157179 scopus 로고
    • Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules
    • Ángyán, J.G.; Loos, M.; Mayer, I. Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules. J. Phys. Chem. 1994, 98, 5244-5248.
    • (1994) J. Phys. Chem. , vol.98 , pp. 5244-5248
    • Ángyán, J.G.1    Loos, M.2    Mayer, I.3
  • 60
    • 0942301227 scopus 로고    scopus 로고
    • How topological partitions of the electron distributions reveal delocalization
    • Silvi, B. How topological partitions of the electron distributions reveal delocalization. Phys. Chem. Chem. Phys. 2004, 6, 256-260.
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 256-260
    • Silvi, B.1
  • 62
    • 33845876604 scopus 로고    scopus 로고
    • Electron sharing indexes at the correlated level. Application to aromaticity calculations
    • Matito, E.; Solà, M.; Salvador, P.; Duran, M. Electron sharing indexes at the correlated level. Application to aromaticity calculations. Faraday Discussions 2007, 135, 325.
    • (2007) Faraday Discussions , vol.135 , pp. 325
    • Matito, E.1    Solà, M.2    Salvador, P.3    Duran, M.4
  • 63
    • 0037455221 scopus 로고    scopus 로고
    • The Delocalization Index as an Electronic Aromaticity Criterion: Application to a Series of Planar Polycyclic Aromatic Hydrocarbons
    • Poater, J.; Fradera, X.; Duran, M.; Solà, M. The Delocalization Index as an Electronic Aromaticity Criterion: Application to a Series of Planar Polycyclic Aromatic Hydrocarbons. Chem. Eur. J. 2003, 9, 400-406.
    • (2003) Chem. Eur. J. , vol.9 , pp. 400-406
    • Poater, J.1    Fradera, X.2    Duran, M.3    Solà, M.4
  • 64
    • 22944465467 scopus 로고    scopus 로고
    • The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
    • [Matito, E.; Duran, M.; Solà, M. The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization. J. Chem. Phys. 2005, 122, 014109.
    • (2005) J. Chem. Phys. , vol.122 , pp. 014109
    • Matito, E.1    Duran, M.2    Solà, M.3
  • 65
    • 0000589224 scopus 로고
    • Properties of the Fermi Hole in Molecules
    • Luken, W.L. Properties of the Fermi Hole in Molecules. Croat. Chem. Acta 1984, 57, 1283-1294.
    • (1984) Croat. Chem. Acta. , vol.57 , pp. 1283-1294
    • Luken, W.L.1
  • 68
    • 84990719453 scopus 로고
    • Mobility of the Fermi hole in a singledeterminant wavefunction
    • Luken, W.L.; Culberson, J.C. Mobility of the Fermi hole in a singledeterminant wavefunction. Int. J. Quant. Chem. 1982, 22, 265-276.
    • (1982) Int. J. Quant. Chem. , vol.22 , pp. 265-276
    • Luken, W.L.1    Culberson, J.C.2
  • 69
    • 0031535033 scopus 로고    scopus 로고
    • Electron pairing and chemical bonds. Chemical structure, valences and structural similarities from the analysis of the Fermi holes
    • Ponec, R. Electron pairing and chemical bonds. Chemical structure, valences and structural similarities from the analysis of the Fermi holes. J. Math. Chem. 1997, 21, 323-333.
    • (1997) J. Math. Chem. , vol.21 , pp. 323-333
    • Ponec, R.1
  • 70
    • 0032393953 scopus 로고    scopus 로고
    • Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities
    • Ponec, R. Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities. J. Math. Chem. 1998, 23, 85-103.
    • (1998) J. Math. Chem. , vol.23 , pp. 85-103
    • Ponec, R.1
  • 71
    • 0000770612 scopus 로고    scopus 로고
    • Electron Pairing and Chemical Bonds: Bonding in Hypervalent Molecules from Analysis of Fermi Holes
    • Ponec, R.; Duben, A.J. Electron Pairing and Chemical Bonds: Bonding in Hypervalent Molecules from Analysis of Fermi Holes. J. Comput. Chem. 1999, 20, 760-771.
    • (1999) J. Comput. Chem. , vol.20 , pp. 760-771
    • Ponec, R.1    Duben, A.J.2
  • 72
    • 23044527249 scopus 로고    scopus 로고
    • Domain-averaged Fermi holes-a new means of visualization of chemical bonds. Bonding in hypervalent molecules
    • Ponec, R.; Roithova, J. Domain-averaged Fermi holes-a new means of visualization of chemical bonds. Bonding in hypervalent molecules. Theor. Chem. Acc. 2001, 105, 383-392.
    • (2001) Theor. Chem. Acc. , vol.105 , pp. 383-392
    • Ponec, R.1    Roithova, J.2
  • 73
    • 39749089801 scopus 로고    scopus 로고
    • A one-electron approximation to domain-averaged Fermi hole analysis
    • Cooper, D.L.; Ponec, R. A one-electron approximation to domain-averaged Fermi hole analysis. Phys. Chem. Chem. Phys. 2008, 10, 1319-1329.
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 1319-1329
    • Cooper, D.L.1    Ponec, R.2
  • 74
    • 53849090972 scopus 로고    scopus 로고
    • Analytic Models of Domain-Averaged Fermi Holes: A New Tool for the Study of the Nature of Chemical Bonds
    • Ponec, R.; Cooper, D.L.; Savin, A. Analytic Models of Domain-Averaged Fermi Holes: A New Tool for the Study of the Nature of Chemical Bonds. Chem. Eur. J. 2008, 14, 3338-3345.
    • (2008) Chem. Eur. J. , vol.14 , pp. 3338-3345
    • Ponec, R.1    Cooper, D.L.2    Savin, A.3
  • 75
    • 67649814900 scopus 로고    scopus 로고
    • Electron Localization and the Second Moment of the Exchange Hole
    • Ángyán, J.G. Electron Localization and the Second Moment of the Exchange Hole. Int. J. Quant. Chem. 2009, 109, 2340-2346.
    • (2009) Int. J. Quant. Chem. , vol.109 , pp. 2340-2346
    • Ángyán, J.G.1
  • 76
    • 0000991556 scopus 로고    scopus 로고
    • Electron Localization in the Insulating State
    • Resta, R.; Sorella, S. Electron Localization in the Insulating State. Phys. Rev. Lett. 1999, 82, 370-373.
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 370-373
    • Resta, R.1    Sorella, S.2
  • 77
    • 36549100412 scopus 로고
    • A simple mesure of electron localization in atomic and molecular systems
    • Becke, A.D.; Edgecombe, K.E. A simple mesure of electron localization in atomic and molecular systems. J. Chem. Phys. 1990, 92, 5397-5403.
    • (1990) J. Chem. Phys. , vol.92 , pp. 5397-5403
    • Becke, A.D.1    Edgecombe, K.E.2
  • 78
    • 22744447543 scopus 로고
    • Zur Theorie der Kermassen
    • von Weizsäcker, C.F. Zur Theorie der Kermassen. Z. Phys. 1935, 96, 431-458.
    • (1935) Z. Phys. , vol.96 , pp. 431-458
    • von Weizsäcker, C.F.1
  • 82
    • 0001416322 scopus 로고    scopus 로고
    • McCormick, T.A. Electron Localization in Molecules and Solids: The Meaning of ELF
    • Burdett, J.K.; McCormick, T.A. Electron Localization in Molecules and Solids: The Meaning of ELF. J. Phys. Chem. A 1998, 102, 6366-6372.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 6366-6372
    • Burdett, J.K.1
  • 83
    • 28144433627 scopus 로고    scopus 로고
    • Electron Localization Function as Information Measure
    • Nalewajski, R.F.; Koster, A.M.; Escalante, S. Electron Localization Function as Information Measure. J. Phys. Chem. A 2005, 109, 10038-10043.
    • (2005) J. Phys. Chem. A , vol.109 , pp. 10038-10043
    • Nalewajski, R.F.1    Koster, A.M.2    Escalante, S.3
  • 84
    • 0000809240 scopus 로고
    • Interpretation of the Fermi hole curvature
    • Dobson, J.F. Interpretation of the Fermi hole curvature. J. Chem. Phys. 1991. 94, 4328-4333.
    • (1991) J. Chem. Phys. , vol.94 , pp. 4328-4333
    • Dobson, J.F.1
  • 85
    • 11944253042 scopus 로고    scopus 로고
    • Electron localizability indicator for correlared wavefunctions. I. Parallel spin pairs
    • Kohout, M.; Pernal, K.; Wagner, F.R.; Grin, Y. Electron localizability indicator for correlared wavefunctions. I. Parallel spin pairs. Theor. Chem. Acc. 2004, 112, 453-459.
    • (2004) Theor. Chem. Acc. , vol.112 , pp. 453-459
    • Kohout, M.1    Pernal, K.2    Wagner, F.R.3    Grin, Y.4
  • 86
    • 20844442790 scopus 로고    scopus 로고
    • Electron localizability indicator for correlared wavefunctions. I. Antiparallel spin pairs
    • Kohout, M.; Pernal, K.; Wagner, F.R.; Grin, Y. Electron localizability indicator for correlared wavefunctions. I. Antiparallel spin pairs. Theor. Chem. Acc. 2005, 113, 287-293.
    • (2005) Theor. Chem. Acc. , vol.113 , pp. 287-293
    • Kohout, M.1    Pernal, K.2    Wagner, F.R.3    Grin, Y.4
  • 87
    • 34547230606 scopus 로고    scopus 로고
    • Charge decomposition analysis of the electron localizability indicator: A bridge between the orbital and direct space representation of the chemical bond
    • Wagner, F.R.; Bezugly, V.; Kohout, M.; Grin, Y. Charge decomposition analysis of the electron localizability indicator: A bridge between the orbital and direct space representation of the chemical bond. Chem. Eur. J. 2007, 13, 5724-5741.
    • (2007) Chem. Eur. J. , vol.13 , pp. 5724-5741
    • Wagner, F.R.1    Bezugly, V.2    Kohout, M.3    Grin, Y.4
  • 88
    • 0038680328 scopus 로고    scopus 로고
    • The Spin Pair Compositions as Local Indicators of the Nature of the Bonding
    • Silvi, B. The Spin Pair Compositions as Local Indicators of the Nature of the Bonding. J. Phys. Chem. A 2003, 107, 3081-3085.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 3081-3085
    • Silvi, B.1
  • 89
    • 33746061661 scopus 로고    scopus 로고
    • Electron localization function at the correlated level
    • [Matito, E.; Silvi, B.; Duran, M.; Solà, M. Electron localization function at the correlated level. J. Chem. Phys. 2006, 125, 024301.
    • (2006) J. Chem. Phys. , vol.125 , pp. 024301
    • Matito, E.1    Silvi, B.2    Duran, M.3    Solà, M.4
  • 90
    • 27844549784 scopus 로고    scopus 로고
    • Electron localization functions and local measures of the covariance
    • [P.W. Electron localization functions and local measures of the covariance. J. Chem. Sci. 2005, 117, 441-454.
    • (2005) J. Chem. Sci. , vol.117 , pp. 441-454
  • 91
    • 0034604357 scopus 로고    scopus 로고
    • Chemical content of the kinetic energy density
    • Schmider, H.L.; Becke, A.D. Chemical content of the kinetic energy density. J. Mol. Struct. (Theochem) 2000, 527, 51-61.
    • (2000) J. Mol. Struct. (Theochem) , vol.527 , pp. 51-61
    • Schmider, H.L.1    Becke, A.D.2
  • 92
    • 3442882487 scopus 로고    scopus 로고
    • Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data
    • Scemama, A.; Chaquin, P.; Caffarel, M. Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data. J. Chem. Phys. 2004, 121, 1725-1735.
    • (2004) J. Chem. Phys. , vol.121 , pp. 1725-1735
    • Scemama, A.1    Chaquin, P.2    Caffarel, M.3
  • 93
    • 0037016432 scopus 로고    scopus 로고
    • Determination of the electron localization function from electron density
    • Tsirelson, V.; Stash, A. Determination of the electron localization function from electron density. Chem. Phys. Lett. 2002, 351, 142-148.
    • (2002) Chem. Phys. Lett. , vol.351 , pp. 142-148
    • Tsirelson, V.1    Stash, A.2
  • 94
    • 19744378212 scopus 로고    scopus 로고
    • Electron localization functions obtained from X-ray constrained Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan
    • Jayatilaka, D.; Grimwood, D. Electron localization functions obtained from X-ray constrained Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan. Acta Crys. A 2004, 60, 111-119.
    • (2004) Acta Crys. A , vol.60 , pp. 111-119
    • Jayatilaka, D.1    Grimwood, D.2
  • 96
    • 0027946619 scopus 로고
    • Classification of chemical bonds based on topological analysis of electron localization function
    • Silvi, B.; Savin, A. Classification of chemical bonds based on topological analysis of electron localization function. Nature 1994, 371, 683-686.
    • (1994) Nature , vol.371 , pp. 683-686
    • Silvi, B.1    Savin, A.2
  • 97
    • 33748219386 scopus 로고
    • Localization of Electrons in Intermetallic Phases Containing Aluminium
    • Häussermann, U.; Wengert, S.; Nesper, R. Localization of Electrons in Intermetallic Phases Containing Aluminium. Angew. Chem. Int. Ed. Engl. 1994, 33, 2069-2072.
    • (1994) Angew. Chem. Int. Ed. Engl. , vol.33 , pp. 2069-2072
    • Häussermann, U.1    Wengert, S.2    Nesper, R.3
  • 98
  • 99
    • 0037009306 scopus 로고    scopus 로고
    • The synaptic order: A key concept to understand multicenter bonding
    • [B. The synaptic order: a key concept to understand multicenter bonding. J. Mol. Struct. 2002, 614, 3-10.
    • (2002) J. Mol. Struct. , vol.614 , pp. 3-10
  • 100
    • 0000393496 scopus 로고    scopus 로고
    • Computational tools for the electron localization function topological analysis
    • Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Computational tools for the electron localization function topological analysis. Comput. in Chem. 1999, 23, 597-604.
    • (1999) Comput. in Chem. , vol.23 , pp. 597-604
    • Noury, S.1    Krokidis, X.2    Fuster, F.3    Silvi, B.4
  • 101
    • 44449112766 scopus 로고    scopus 로고
    • Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
    • [Pilme, J.; Piquemal, J.P. Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments. J. Comput. Chem. 2008, 29, 1440-1449.
    • (2008) J. Comput. Chem. , vol.29 , pp. 1440-1449
    • Pilme, J.1    Piquemal, J.P.2
  • 102
    • 21144440757 scopus 로고    scopus 로고
    • The Topological Analysis of the Electron Localization Function: A Key for a Position Space Representation of Chemical Bonds
    • Silvi, B.; Fourré, I.; Alikhani, E. The Topological Analysis of the Electron Localization Function: a Key for a Position Space Representation of Chemical Bonds. Monatshefte für Chemie 2005, 136, 855-879.
    • (2005) Monatshefte Für Chemie , vol.136 , pp. 855-879
    • Silvi, B.1    Fourré, I.2    Alikhani, E.3
  • 104
    • 22544446200 scopus 로고    scopus 로고
    • What can tell the topological analysis of ELF on hydrogen bonding?
    • Alikhani, M.E.; Fuster, F.; Silvi, B. What can tell the topological analysis of ELF on hydrogen bonding? Structural Chemistry 2005, 16, 203-210.
    • (2005) Structural Chemistry , vol.16 , pp. 203-210
    • Alikhani, M.E.1    Fuster, F.2    Silvi, B.3
  • 105
    • 27744481399 scopus 로고    scopus 로고
    • Theoretical evaluation of electron delocalization in aromatic molecules by means of AIM and ELF topological approaches
    • Poater, J.; Duran, M.; Solà, M.; Silvi, B. Theoretical evaluation of electron delocalization in aromatic molecules by means of AIM and ELF topological approaches. Chem. Rev. 2005, 105, 3911-3947.
    • (2005) Chem. Rev. , vol.105 , pp. 3911-3947
    • Poater, J.1    Duran, M.2    Solà, M.3    Silvi, B.4
  • 106
    • 33947712081 scopus 로고    scopus 로고
    • What can we learn from two-center three-electron bonding with the topological analysis of ELF?
    • Fourré, I.; Silvi, B. What can we learn from two-center three-electron bonding with the topological analysis of ELF? Heteroatom Chemistry 2007. 18, 135-160.
    • (2007) Heteroatom Chemistry , vol.18 , pp. 135-160
    • Fourré, I.1    Silvi, B.2
  • 108
    • 49649122819 scopus 로고    scopus 로고
    • Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology
    • Polo, V.; Andres, J.; Berski, S.; Domingo, L.R.; Silvi, B. Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology. The Journal of Physical Chemistry A 2008, 112, 7128-7136.
    • (2008) The Journal of Physical Chemistry A , vol.112 , pp. 7128-7136
    • Polo, V.1    Andres, J.2    Berski, S.3    Domingo, L.R.4    Silvi, B.5
  • 109
    • 85201724867 scopus 로고    scopus 로고
    • Describing the Molecular Mechanisms of Organic Reactions by Using Topological Analysis of Electronic Localization Function
    • [Andrés, J.; Berski, S.; Domingo, L.R.; Polo, V.; Silvi, B. Describing the Molecular Mechanisms of Organic Reactions by Using Topological Analysis of Electronic Localization Function. Curr. Org. Chem. this issue.
    • Curr. Org. Chem. This Issue
    • Andrés, J.1    Berski, S.2    Domingo, L.R.3    Polo, V.4    Silvi, B.5
  • 110
    • 33751154457 scopus 로고
    • Epoxidation of Olefins Using Methyl(trifluoromethyl)dioxirane Generated in Situ
    • Yang, D.; Wong, M.K.; Yip, Y.C. Epoxidation of Olefins Using Methyl(trifluoromethyl)dioxirane Generated in Situ. J. Org. Chem. 1995, 60, 3887-3889.
    • (1995) J. Org. Chem. , vol.60 , pp. 3887-3889
    • Yang, D.1    Wong, M.K.2    Yip, Y.C.3
  • 111
    • 69249209772 scopus 로고    scopus 로고
    • Charge-shift bonding and its manifestations in chemistry
    • Shaiks, S.; Danovich, D.; Wu, W.; Hiberty, P. Charge-shift bonding and its manifestations in chemistry. Nature Chemistry 2009, 1, 443-449.
    • (2009) Nature Chemistry , vol.1 , pp. 443-449
    • Shaiks, S.1    Danovich, D.2    Wu, W.3    Hiberty, P.4
  • 112
    • 0034251424 scopus 로고    scopus 로고
    • Ab Initio Topological Analysis of the Electronic Density in Proponium Cations
    • Okulik, N.; Peruchena, N.M.; Esteves, P.M.; Mota, C.J.A.; Jubert, A. Ab Initio Topological Analysis of the Electronic Density in Proponium Cations. J. Phys. Chem. A 2000, 104, 7586-7592.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 7586-7592
    • Okulik, N.1    Peruchena, N.M.2    Esteves, P.M.3    Mota, C.J.A.4    Jubert, A.5
  • 113
    • 0034139937 scopus 로고    scopus 로고
    • Determination of protonation sites in bases from topological rules
    • Fuster, F.; Silvi, B. Determination of protonation sites in bases from topological rules. Chem. Phys. 2000, 252, 279-287.
    • (2000) Chem. Phys. , vol.252 , pp. 279-287
    • Fuster, F.1    Silvi, B.2
  • 114
    • 33748887998 scopus 로고    scopus 로고
    • 4 Complex Using Density Functional Theory and Topological Method (ELF)
    • Alikhani, M.E.; Bouteiller, Y.; Silvi, B. Bonding, Electronic, and Vibrational Analysis of the Al-C2H4 Complex Using Density Functional Theory and Topological Method (ELF). J. Phys. Chem. 1996, 100, 16092-16097.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16092-16097
    • Alikhani, M.E.1    Bouteiller, Y.2    Silvi, B.3
  • 116
    • 24944482465 scopus 로고    scopus 로고
    • n (n= 1-3) Compounds Containing Early Transition Metals
    • Vidal, I.; Melchor, S.; Dobado, J. On the Nature of Metal-Carbon Bonding: AIM and ELF Analyses of MCHn (n= 1-3) Compounds Containing Early Transition Metals. J. Phys. Chem. A 2005, 109, 7500-7508.
    • (2005) J. Phys. Chem. A , vol.109 , pp. 7500-7508
    • Vidal, I.1    Melchor, S.2    Dobado, J.3
  • 117
    • 0037119156 scopus 로고    scopus 로고
    • Structural and electronic effects of the interaction of metal cations with benzene
    • Molina, J.M.; Dobado, J.A.; Melchor, S. Structural and electronic effects of the interaction of metal cations with benzene. J. Mol. Struct. (Theochem) 2002, 589-590, 337-347.
    • (2002) J. Mol. Struct. (Theochem)
    • Molina, J.M.1    Dobado, J.A.2    Melchor, S.3
  • 118
    • 43849101365 scopus 로고    scopus 로고
    • Chromium Aromatic Hydrocarbon Sandwich Molecules and the Eighteen-Electron Rule
    • Philpott, M.R.; Kawazoe, Y. Chromium Aromatic Hydrocarbon Sandwich Molecules and the Eighteen-Electron Rule. J. Phys. Chem. A 2008, 112, 2034-2042.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 2034-2042
    • Philpott, M.R.1    Kawazoe, Y.2
  • 119
    • 33947232084 scopus 로고    scopus 로고
    • Ab initio study of the change from [eta]5-to [eta]1-coordination in group 12 dimetallocenes MM'(C5H5)2 with M, M ǎ= ǎ Zn, Cd, Hg
    • Philpott, M.R.; Kawazoe, Y. Ab initio study of the change from [eta]5-to [eta]1-coordination in group 12 dimetallocenes MM'(C5H5)2 with M, M ǎ= ǎ Zn, Cd, Hg. Chem. Phys. 2007, 333, 201-207.
    • (2007) Chem. Phys. , vol.333 , pp. 201-207
    • Philpott, M.R.1    Kawazoe, Y.2
  • 120
    • 33748464558 scopus 로고    scopus 로고
    • Electronic structure of dimetallocene molecules: Dizincocene Zn2([eta]5-C5Me5)2
    • Philpott, M.R.; Kawazoe, Y. Electronic structure of dimetallocene molecules: Dizincocene Zn2([eta]5-C5Me5)2. J. Mol. Struct. (Theochem) 2006. 773, 43-52.
    • (2006) J. Mol. Struct. (Theochem) , vol.773 , pp. 43-52
    • Philpott, M.R.1    Kawazoe, Y.2
  • 121
    • 33748118611 scopus 로고    scopus 로고
    • The electronic structure of the dizincocene core
    • Philpott, M.R.; Kawazoe, Y. The electronic structure of the dizincocene core. Chem. Phys. 2006. 327, 283-290.
    • (2006) Chem. Phys. , vol.327 , pp. 283-290
    • Philpott, M.R.1    Kawazoe, Y.2
  • 122
    • 34547364667 scopus 로고    scopus 로고
    • Theoretical investigation of electronic structures and excitation energies of doubly N-confused porphyrin and its group 11 transition metal (III) complexes
    • [Zhu, Y.; Zhou, S.; Kan, Y.; Yan, L.; Su, Z. Theoretical investigation of electronic structures and excitation energies of doubly N-confused porphyrin and its group 11 transition metal (III) complexes. J. Chem. Phys. 2007, 126, 245106.
    • (2007) J. Chem. Phys. , vol.126 , pp. 245106
    • Zhu, Y.1    Zhou, S.2    Kan, Y.3    Yan, L.4    Su, Z.5
  • 123
    • 47549109173 scopus 로고    scopus 로고
    • Is an electronic shield at the molecular origin of saturnism? A computational modelling experiment
    • Gourlaouen, C.; Parisel, O. Is an electronic shield at the molecular origin of saturnism? A computational modelling experiment. Angew. Chem. 2007, 119, 559-562.
    • (2007) Angew. Chem. , vol.119 , pp. 559-562
    • Gourlaouen, C.1    Parisel, O.2
  • 124
    • 31444439688 scopus 로고    scopus 로고
    • Synthesis, Structural, and Electron Topographical Analyses of a Dialkylbiaryl Phosphine/Arene-Ligated Palladium(I) Dimer: Enhanced Reactivity in Suzuki-Miyaura Coupling Reactions
    • Barder, T.E. Synthesis, Structural, and Electron Topographical Analyses of a Dialkylbiaryl Phosphine/Arene-Ligated Palladium(I) Dimer: Enhanced Reactivity in Suzuki-Miyaura Coupling Reactions. J. Am. Chem. Soc. 2006, 128, 898-904.
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 898-904
    • Barder, T.E.1
  • 126
    • 65249124618 scopus 로고    scopus 로고
    • Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active Phases
    • Krebs, E.; Silvi, B.; Raybaud, P. Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active Phases. J. Chem. Theory Comput. 2009. 5, 580-593.
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 580-593
    • Krebs, E.1    Silvi, B.2    Raybaud, P.3
  • 127
    • 0000178708 scopus 로고    scopus 로고
    • 4Me).
    • Formation mechanisms and theoretical (ELF) evidence for the existence of planar tetracoordinated carbon (ptC)
    • 4 -butadyne) MCṕ2] heterometallic complexes (M = Ti, Zr, Cṕ = C5H5, C5H4 SiMe3, C5H5t-Bu, C5H4Me). Formation mechanisms and theoretical (ELF) evidence for the existence of planar tetracoordinated carbon (ptC). Organometallics 2000, 19, 1901-1911.
    • (2000) Organometallics , vol.19 , pp. 1901-1911
    • Choukroun, R.1    Donnadieu, B.2    Zhao, J.S.3    Cassoux, P.4    Lepetit, C.5    Silvi, B.6
  • 128
    • 0035819610 scopus 로고    scopus 로고
    • A New Strategy To Achieve Perfectly Planar Carbon Tetracoordination
    • Wang, Z.X.; von Ragué Schleyer, P. A New Strategy To Achieve Perfectly Planar Carbon Tetracoordination. J. Am. Chem. Soc. 2001, 123, 994-995.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 994-995
    • Wang, Z.X.1    von Ragué, S.P.2
  • 130
    • 70349876653 scopus 로고    scopus 로고
    • Enhanced acidity of cyclopenta-2,4- dienylborane and its Al and Ga analogues. The role of aromatization
    • Hurtado, M.; Yáñez, M.; Guillemin, J.C. Enhanced acidity of cyclopenta-2,4- dienylborane and its Al and Ga analogues. The role of aromatization. Phys. Chem. Chem. Phys. 2009, 11, 8759-8766.
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 8759-8766
    • Hurtado, M.1    Yáñez, M.2    Guillemin, J.C.3
  • 132
    • 33751351321 scopus 로고    scopus 로고
    • On the Existence of α-Agostic Bonds: Bonding Analyses of Titanium Alkyl Complexes
    • Vidal, I.; Melchor, S.; Alkorta, I.; Elguero, J.; Sundberg, M.R.; Dobado, J.A. On the Existence of α-Agostic Bonds: Bonding Analyses of Titanium Alkyl Complexes. Organometallics 2006, 25, 5638-5647.
    • (2006) Organometallics , vol.25 , pp. 5638-5647
    • Vidal, I.1    Melchor, S.2    Alkorta, I.3    Elguero, J.4    Sundberg, M.R.5    Dobado, J.A.6
  • 133
    • 38649102845 scopus 로고    scopus 로고
    • Metal (Ti, Zr, Hf) insertion in the C-H bond of methane: Manifestation of an agostic interaction
    • Berka ne, N.; Reinhardt, P.; Alikhani, M. Metal (Ti, Zr, Hf) insertion in the C-H bond of methane: Manifestation of an agostic interaction. Chemical Physics 2008, 343, 241-249.
    • (2008) Chemical Physics , vol.343 , pp. 241-249
    • Berka ne, N.1    Reinhardt, P.2    Alikhani, M.3
  • 135
    • 0000114218 scopus 로고    scopus 로고
    • An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation
    • Werstiuk, N.H.; Muchall, H.M.; Noury, S. An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation. J. Phys. Chem. A 2000, 104, 11601-11605.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 11601-11605
    • Werstiuk, N.H.1    Muchall, H.M.2    Noury, S.3
  • 136
    • 0035961085 scopus 로고    scopus 로고
    • An atoms in molecules and electron localization function computational study on the molecular structure of the 6- tricyclo[3.2.1.0(2,4)]octyl cation
    • [Werstiuk, N.; Wang, Y. An atoms in molecules and electron localization function computational study on the molecular structure of the 6- tricyclo[3.2.1.0(2,4)]octyl cation. J. Phys. Chem. A 2001, 105, 11515-11523.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 11515-11523
    • Werstiuk, N.1    Wang, Y.2
  • 137
    • 0037446122 scopus 로고    scopus 로고
    • Application of the electron localization function to radical systems
    • Melin, J.; Fuentealba, P. Application of the electron localization function to radical systems. Int. J. Quant. Chem. 2003, 92, 381-390.
    • (2003) Int. J. Quant. Chem. , vol.92 , pp. 381-390
    • Melin, J.1    Fuentealba, P.2
  • 138
    • 24344458604 scopus 로고    scopus 로고
    • Energetics and chemical bonding of the 1,3,5- tridehydrobenzene triradical and its protonated form
    • Nguyen, H.M.T.; Höltzl, T.; Gopakumar, G.; Veszprémi, T.; Peeters, J.; Nguyen, M.T. Energetics and chemical bonding of the 1,3,5- tridehydrobenzene triradical and its protonated form. Chem. Phys. 2005, 316, 125-140.
    • (2005) Chem. Phys. , vol.316 , pp. 125-140
    • Nguyen, H.M.T.1    Höltzl, T.2    Gopakumar, G.3    Veszprémi, T.4    Peeters, J.5    Nguyen, M.T.6
  • 139
    • 8144229326 scopus 로고    scopus 로고
    • Topological analysis of the electron density and of the electron localization function of pyrene and its radicals
    • Hernández-Trujillo, J.; Garca-Cruz, I.; Martnez-Magadán, J.M. Topological analysis of the electron density and of the electron localization function of pyrene and its radicals. Chem. Phys. 2005, 308, 181-192.
    • (2005) Chem. Phys. , vol.308 , pp. 181-192
    • Hernández-Trujillo, J.1    Garca-Cruz, I.2    Martnez-Magadán, J.M.3
  • 140
    • 0001327463 scopus 로고    scopus 로고
    • A DFT/Electron Localization Function (ELF) Study of the Bonding of Phosphinidenes with N-Heterocyclic Carbenes
    • Frison, G.; Sevin, A. A DFT/Electron Localization Function (ELF) Study of the Bonding of Phosphinidenes with N-Heterocyclic Carbenes. J. Phys. Chem. A 1999, 103, 10998-11003.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 10998-11003
    • Frison, G.1    Sevin, A.2
  • 141
    • 0037157118 scopus 로고    scopus 로고
    • Electron delocalization in acyclic and N-heterocyclic carbenes and their complexes: A combined experimental and theoretical charge-density study
    • Tafipolsky, M.; Scherer, W.; Ofele, K.; Artus, G.; Pedersen, B.; Herrmann, W.; McGrady, G. Electron delocalization in acyclic and N-heterocyclic carbenes and their complexes: A combined experimental and theoretical charge-density study. J. Am. Chem. Soc. 2002, 124, 5865-5880.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 5865-5880
    • Tafipolsky, M.1    Scherer, W.2    Ofele, K.3    Artus, G.4    Pedersen, B.5    Herrmann, W.6    McGrady, G.7
  • 142
    • 0001897458 scopus 로고    scopus 로고
    • An electron localization function study of the strain energy in carbon compounds
    • Chevreau, H.; Sevin, A. An electron localization function study of the strain energy in carbon compounds. Chem. Phys. Lett. 2000, 322, 9-14.
    • (2000) Chem. Phys. Lett. , vol.322 , pp. 9-14
    • Chevreau, H.1    Sevin, A.2
  • 143
    • 33947664483 scopus 로고    scopus 로고
    • New insights on the bridge carbon-carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function
    • Polo, V.; Andrés, J.; Silvi, B. New insights on the bridge carbon-carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function. J. Comput. Chem. 2007, 28, 857-864.
    • (2007) J. Comput. Chem. , vol.28 , pp. 857-864
    • Polo, V.1    Andrés, J.2    Silvi, B.3
  • 145
    • 55249108522 scopus 로고    scopus 로고
    • Quantifying the Donor- Acceptor Properties of Carbon Monoxide and Its Carbo-mer Using ELF Analysis
    • Ducere, J.M.; Lepetit, C.; Silvi, B.; Chauvin, R. Quantifying the Donor- Acceptor Properties of Carbon Monoxide and Its Carbo-mer Using ELF Analysis. Organometallics 2008, 27, 5263-5272.
    • (2008) Organometallics , vol.27 , pp. 5263-5272
    • Ducere, J.M.1    Lepetit, C.2    Silvi, B.3    Chauvin, R.4
  • 146
    • 45149091524 scopus 로고    scopus 로고
    • Carbo-[3] oxocarbon and its isomers: Evaluation of the stability and of the electron delocalization
    • Gicquel, M.; Heully, J.L.; Lepetit, C.; Chauvin, R. Carbo-[3] oxocarbon and its isomers: evaluation of the stability and of the electron delocalization. Phys. Chem. Chem.Phys. 2008, 10, 3578-3589.
    • (2008) Phys. Chem. Chem.Phys. , vol.10 , pp. 3578-3589
    • Gicquel, M.1    Heully, J.L.2    Lepetit, C.3    Chauvin, R.4
  • 147
    • 57049112094 scopus 로고    scopus 로고
    • Topological Insights into the Nature of the Halogen-Carbon Bonds in Dimethylhalonium Ylides and Their Cations
    • Jubert, A.; Okulik, N.; Michelini, M.d.C.; Mota, C.J.A. Topological Insights into the Nature of the Halogen-Carbon Bonds in Dimethylhalonium Ylides and Their Cations. J. Phys. Chem. A 2008, 112, 11468-11480.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 11468-11480
    • Jubert, A.1    Okulik, N.2    Michelini, M.D.C.3    Mota, C.J.A.4
  • 148
    • 34547351409 scopus 로고    scopus 로고
    • Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study
    • Pilme, J.; Berthoumieux, H.; Robert, V.; Fleurat-Lessard, P. Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study. Chem. Eur. J. 2007, 13, 5388-5393.
    • (2007) Chem. Eur. J. , vol.13 , pp. 5388-5393
    • Pilme, J.1    Berthoumieux, H.2    Robert, V.3    Fleurat-Lessard, P.4
  • 150
    • 33646815309 scopus 로고    scopus 로고
    • A computational study on the enhanced stabilization of aminophenol derivatives by internal hydrogen bonding
    • Gomes, J.R.B.; Ribeiro da Silva, M.A. A computational study on the enhanced stabilization of aminophenol derivatives by internal hydrogen bonding. Chem. Phys. 2006, 324, 600-608.
    • (2006) Chem. Phys. , vol.324 , pp. 600-608
    • Gomes, J.R.B.1    da Ribeiro, S.M.A.2
  • 152
    • 75949090876 scopus 로고    scopus 로고
    • Theoretical characterization of SOME amides and esters derivatives of valproic acid
    • [Comelli, N.C.; Fuentealba, P.; Castro, E.A.; Jubert, A.H. Theoretical characterization of SOME amides and esters derivatives of valproic acid. J. Mol. Mod. 2009, 10, 343-359.
    • (2009) J. Mol. Mod. , vol.10 , pp. 343-359
    • Comelli, N.C.1    Fuentealba, P.2    Castro, E.A.3    Jubert, A.H.4
  • 153
    • 0000335679 scopus 로고    scopus 로고
    • Electronic mechanistic pattern for C-C bond breaking from transition structures in Rubisco's chemistry
    • [Oliva, M.; Safont, V.S.; Andrés, J.; Tapia, O. Electronic mechanistic pattern for C-C bond breaking from transition structures in Rubisco's chemistry. Chem. Phys. Lett. 2001, 340, 391-399.
    • (2001) Chem. Phys. Lett. , vol.340 , pp. 391-399
    • Oliva, M.1    Safont, V.S.2    Andrés, J.3    Tapia, O.4
  • 154
    • 45249094743 scopus 로고    scopus 로고
    • Understanding the reactivity of captodative ethylenes in Polar cycloaddition reactions. A Theoretical Study
    • Domingo, L.R.; Chamorro, E.; Pérez, P. Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study. J. Org. Chem. 2008, 73, 4615-4624.
    • (2008) J. Org. Chem. , vol.73 , pp. 4615-4624
    • Domingo, L.R.1    Chamorro, E.2    Pérez, P.3
  • 155
    • 45249085292 scopus 로고    scopus 로고
    • An understanding of the electrophilic/nucleophilic behavior of electro-deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels-Alder Reactions. A Density Functional Theory Study
    • Domingo, L.R.; Chamorro, E.; Pérez, P. An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels-Alder Reactions. A Density Functional Theory Study. J. Phys. Chem. A 2008, 112, 4046-4053.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 4046-4053
    • Domingo, L.R.1    Chamorro, E.2    Pérez, P.3
  • 156
    • 5244245983 scopus 로고
    • A Correlation of Reaction Rates
    • Hammond, G.S. A Correlation of Reaction Rates. J. Am. Chem. Soc. 1953, 77, 334-338.
    • (1953) J. Am. Chem. Soc. , vol.77 , pp. 334-338
    • Hammond, G.S.1
  • 157
    • 0038521298 scopus 로고    scopus 로고
    • The nature of bonding in pericyclic and pseudopericyclic transition states: Thermal chelotropic decarbonylations
    • Chamorro, E. The nature of bonding in pericyclic and pseudopericyclic transition states: Thermal chelotropic decarbonylations. J. Chem. Phys. 2003, 118, 8687-8698.
    • (2003) J. Chem. Phys. , vol.118 , pp. 8687-8698
    • Chamorro, E.1
  • 158
    • 31144465084 scopus 로고    scopus 로고
    • Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions
    • Matito, E.; Poater, J.; Duran, M.; Solà, M. Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions. Chem. Phys. Chem 2006, 7, 111-113.
    • (2006) Chem. Phys. Chem. , vol.7 , pp. 111-113
    • Matito, E.1    Poater, J.2    Duran, M.3    Solà, M.4
  • 159
    • 0001693859 scopus 로고    scopus 로고
    • Determination of Substitutional Sites in Heterocycles from the Topological Analysis of the Electron Localization Function (ELF)
    • Fuster, F.; Sevin, A.; Silvi, B. Determination of Substitutional Sites in Heterocycles from the Topological Analysis of the Electron Localization Function (ELF). J. Comput. Chem. 2000, 21, 509-514.
    • (2000) J. Comput. Chem. , vol.21 , pp. 509-514
    • Fuster, F.1    Sevin, A.2    Silvi, B.3
  • 160
    • 0034598847 scopus 로고    scopus 로고
    • Topological Analysis of the Electron Localization Function (ELF) applied to the Electrophilic Aromatic Substitution
    • Fuster, F.; Sevin, A.; Silvi, B. Topological Analysis of the Electron Localization Function (ELF) applied to the Electrophilic Aromatic Substitution. J. Phys. Chem. A 2000, 104, 852-858.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 852-858
    • Fuster, F.1    Sevin, A.2    Silvi, B.3
  • 161
    • 18744403000 scopus 로고    scopus 로고
    • Key Properties of Mono-Halogen Substituted Phenols: Interpretation in terms of the Electron Localization Function
    • Silvi, B.; Fuster, F.; Kryachko, E.; Tishchenko, O.; Nguyen, M.T. Key Properties of Mono-Halogen Substituted Phenols: Interpretation in terms of the Electron Localization Function. Molec. Phys. 2002, 100, 1659-1675.
    • (2002) Molec. Phys. , vol.100 , pp. 1659-1675
    • Silvi, B.1    Fuster, F.2    Kryachko, E.3    Tishchenko, O.4    Nguyen, M.T.5
  • 162
    • 34248140724 scopus 로고    scopus 로고
    • How the topological analysis of the electron localization function accounts for the inductive effect
    • Fourré, I.; Gérard, H.; Silvi, B. How the topological analysis of the electron localization function accounts for the inductive effect. J. Mol. Struct. (Theochem) 2007, 811, 69-76.
    • (2007) J. Mol. Struct. (Theochem) , vol.811 , pp. 69-76
    • Fourré, I.1    Gérard, H.2    Silvi, B.3
  • 163
    • 16644389175 scopus 로고    scopus 로고
    • An aromaticity scale based on the topological analysis of the electron localization function including sigma and pi contributions
    • Santos, J.; Andres, J.; Aizman, A.; Fuentealba, P. An aromaticity scale based on the topological analysis of the electron localization function including sigma and pi contributions. J. Chem. Theory Comput. 2005, 1, 83-86.
    • (2005) J. Chem. Theory Comput. , vol.1 , pp. 83-86
    • Santos, J.1    Andres, J.2    Aizman, A.3    Fuentealba, P.4
  • 164
    • 35748952167 scopus 로고    scopus 로고
    • Evaluating the cyclic pi-electron delocalization energy through a double cut of conjugated rings
    • Malrieu, J.P.; Lepetit, C.; Gicquel, M.; Heully, J.L.; Fowler, P.W.; Chauvin, R. Evaluating the cyclic pi-electron delocalization energy through a double cut of conjugated rings. New J. Chem. 2007, 31, 1918-1927.
    • (2007) New J. Chem. , vol.31 , pp. 1918-1927
    • Malrieu, J.P.1    Lepetit, C.2    Gicquel, M.3    Heully, J.L.4    Fowler, P.W.5    Chauvin, R.6
  • 165
    • 0000106277 scopus 로고
    • Studies on d-orbital conjugation.3. nonaromaticity of a derivative of the 1,3-dithiepinyl anion, a ten π electron conjugated system
    • [Breslow, R.; Mohacsi, E. Studies on d-orbital conjugation.3. nonaromaticity of a derivative of the 1,3-dithiepinyl anion, a ten π electron conjugated system. J. Am. Chem. Soc. 1963, 85, 431-434.
    • (1963) J. Am. Chem. Soc. , vol.85 , pp. 431-434
    • Breslow, R.1    Mohacsi, E.2
  • 166
    • 38949170599 scopus 로고    scopus 로고
    • Triplet-state aromaticity of 4n pielectron monocycles: Analysis of bifurcation in the pi contribution to the electron localization function
    • Villaume, S.; Fogarty, H.A.; Ottosson, H. Triplet-state aromaticity of 4n pielectron monocycles: Analysis of bifurcation in the pi contribution to the electron localization function. Chem. Phys. Chem. 2008, 9, 257-264.
    • (2008) Chem. Phys. Chem. , vol.9 , pp. 257-264
    • Villaume, S.1    Fogarty, H.A.2    Ottosson, H.3
  • 167
    • 58149218380 scopus 로고    scopus 로고
    • Chiral aromaticities. A topological exploration of mobius homoaromaticity
    • Allan, C.S.M.; Rzepa, H.S. Chiral Aromaticities. A Topological Exploration of Mobius Homoaromaticity. J. Chem. Theory Comput. 2008, 4, 1841-1848.
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 1841-1848
    • Allan, C.S.M.1    Rzepa, H.S.2
  • 168
    • 51549097339 scopus 로고    scopus 로고
    • Chiral aromaticities. AIM and ELF critical point and NICS magnetic analyses of Mobius-type aromaticity and homoaromaticity in lemniscular annulenes and hexaphyrins
    • Allan, C.S.M.; Rzepa, H.S. Chiral aromaticities. AIM and ELF critical point and NICS magnetic analyses of Mobius-type aromaticity and homoaromaticity in lemniscular annulenes and hexaphyrins. J. Org. Chem. 2008. 73, 6615-6622.
    • (2008) J. Org. Chem. , vol.73 , pp. 6615-6622
    • Allan, C.S.M.1    Rzepa, H.S.2
  • 170
    • 77749327402 scopus 로고    scopus 로고
    • Quantitative characteristics of qualitative localized bonding patterns
    • Zubarev, D.Y.; Domin, D.; William A. Lester, J. Quantitative Characteristics of Qualitative Localized Bonding Patterns. J. Phys. Chem. A 2010, 114, 3074-3079.
    • (2010) J. Phys. Chem. A , vol.114 , pp. 3074-3079
    • Zubarev, D.Y.1    Domin, D.2    William, A.3    Lester, J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.