메뉴 건너뛰기




Volumn , Issue , 2006, Pages 109-148

Changes of electron properties in the formation of hydrogen bonds: Spatial study of descriptors computed from the ab initio electron density and the electron localization function

Author keywords

atomic charges; electron density; electron localization function; electrostatic potential; Hydrogen bonding; topological descriptors

Indexed keywords


EID: 84890251277     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1007/978-1-4020-4853-1_3     Document Type: Chapter
Times cited : (13)

References (90)
  • 1
    • 77956715871 scopus 로고
    • Hydrogen bonding and chemical reactivity
    • F. Hibbert and J. Emsley, Hydrogen bonding and chemical reactivity, Adv. Phys. Org. Chem. 26, 255-379 (1990).
    • (1990) Adv. Phys. Org. Chem. , vol.26 , pp. 255-379
    • Hibbert, F.1    Emsley, J.2
  • 4
    • 0034697472 scopus 로고    scopus 로고
    • Weak hydrogen bonds: Theoretical studies
    • M. J. Calhorda, Weak hydrogen bonds: theoretical studies, Chem. Commun. 801-809 (2000).
    • (2000) Chem. Commun. , pp. 801-809
    • Calhorda, M.J.1
  • 5
    • 0037016451 scopus 로고    scopus 로고
    • The hydrogen bond in the solid state
    • T. Steiner, The hydrogen bond in the solid state, Angew. Chem. Int. Ed. 41, 48-76 (2002).
    • (2002) Angew. Chem. Int. Ed. , vol.41 , pp. 48-76
    • Steiner, T.1
  • 6
    • 12044257628 scopus 로고
    • Evidence for resonance-assisted hydrogen bonding. Covalent nature of the strong homonuclear hydrogen bond. Study of the O-H-O system by crystal structure correlation methods
    • P. Gilli, V. Ferretti, V. Bertolasi, and G. Gilli, Evidence for resonance-assisted hydrogen bonding. Covalent nature of the strong homonuclear hydrogen bond. Study of the O-H-O system by crystal structure correlation methods, J. Am. Chem. Soc. 116, 909-915 (1994).
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 909-915
    • Gilli, P.1    Ferretti, V.2    Bertolasi, V.3    Gilli, G.4
  • 7
    • 0000010849 scopus 로고    scopus 로고
    • Theoretical investigation of the relationship between proton NMR chemical shift and hydrogen bond strength
    • G. A. Kumar and M. A. McAllister, Theoretical investigation of the relationship between proton NMR chemical shift and hydrogen bond strength, J. Org. Chem. 63, 6968-6972 (1998).
    • (1998) J. Org. Chem. , vol.63 , pp. 6968-6972
    • Kumar, G.A.1    McAllister, M.A.2
  • 8
    • 0041992609 scopus 로고    scopus 로고
    • Very strong hydrogen bonds in neutral molecules: The phosphinic acid dimers
    • L. Gonzalez, O. Mo, M. Yanez, and J. Elguero, Very strong hydrogen bonds in neutral molecules: the phosphinic acid dimers, J. Chem. Phys. 109, 2685-2693 (1998).
    • (1998) J. Chem. Phys. , vol.109 , pp. 2685-2693
    • Gonzalez, L.1    Mo, O.2    Yanez, M.3    Elguero, J.4
  • 10
    • 0037030836 scopus 로고    scopus 로고
    • Short strong hydrogen bonds: A valence bond analysis
    • S. Humbel, Short strong hydrogen bonds: a valence bond analysis, J. Phys. Chem. A 106, 5517-5520 (2002).
    • (2002) J. Phys. Chem. A , vol.106 , pp. 5517-5520
    • Humbel, S.1
  • 13
    • 33845554708 scopus 로고
    • Crystallographic evidence for the existence of C-H-O, C-H-N, and C-H-Cl hydrogen bonds
    • R. Taylor and O. Kennard, Crystallographic evidence for the existence of C-H-O, C-H-N, and C-H-Cl hydrogen bonds, J. Am. Chem. Soc. 104, 5063-5070 (1982).
    • (1982) J. Am. Chem. Soc. , vol.104 , pp. 5063-5070
    • Taylor, R.1    Kennard, O.2
  • 14
    • 0028978764 scopus 로고
    • The occurrence of C-H-O hydrogen bonds in proteins
    • Z. S. Derewenda, L. Lee, and U. Derewenda, The occurrence of C-H-O hydrogen bonds in proteins, J. Mol. Biol. 252, 248-262 (1995).
    • (1995) J. Mol. Biol. , vol.252 , pp. 248-262
    • Derewenda, Z.S.1    Lee, L.2    Derewenda, U.3
  • 16
    • 0035910278 scopus 로고    scopus 로고
    • Hydrogen Bonds with p-acceptors in proteins: Frequencies and role in stabilizing local 3D structures
    • T. Steiner and G. Koellner, Hydrogen Bonds with p-acceptors in proteins: frequencies and role in stabilizing local 3D structures, J. Mol. Biol. 305, 535-557 (2001).
    • (2001) J. Mol. Biol. , vol.305 , pp. 535-557
    • Steiner, T.1    Koellner, G.2
  • 17
    • 0002478436 scopus 로고
    • Spectroscopic investigation of hydrogen bonding interactions in the gas phase. I. The determination of geometry, dissociation energy, potential constants and electric dipole moment of the hydrogen-bonded hetero-dimer HCN-HF from its microwave rotational spectrum
    • A. C. Legon, D. J. Millen, and S. C. Rogers, Spectroscopic investigation of hydrogen bonding interactions in the gas phase. I. The determination of geometry, dissociation energy, potential constants and electric dipole moment of the hydrogen-bonded hetero-dimer HCN-HF from its microwave rotational spectrum, Proc. R. Soc. London A 370, 213-237 (1980).
    • (1980) Proc. R. Soc. London A , vol.370 , pp. 213-237
    • Legon, A.C.1    Millen, D.J.2    Rogers, S.C.3
  • 18
    • 0026544171 scopus 로고
    • Low-barrier hydrogen bonds and low fractionation factor bases in enzymatic reactions
    • W. W. Cleland, Low-barrier hydrogen bonds and low fractionation factor bases in enzymatic reactions, Biochemistry 31, 317-319 (1992).
    • (1992) Biochemistry , vol.31 , pp. 317-319
    • Cleland, W.W.1
  • 19
    • 0028854341 scopus 로고
    • The nonexistence of specially stabilized hydrogen bonds in enzymes
    • S. Scheiner and T. Kar, The nonexistence of specially stabilized hydrogen bonds in enzymes, J. Am. Chem. Soc. 117, 6970-6975 (1995).
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 6970-6975
    • Scheiner, S.1    Kar, T.2
  • 20
    • 0034722991 scopus 로고    scopus 로고
    • The chemical nature of hydrogen bonding in proteins via NMR: J-couplings, chemical shifts, and AIM theory
    • W. D. Arnold and E. Oldfield, The chemical nature of hydrogen bonding in proteins via NMR: J-couplings, chemical shifts, and AIM theory, J. Am. Chem. Soc. 122, 12835-12841 (2000).
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 12835-12841
    • Arnold, W.D.1    Oldfield, E.2
  • 22
    • 0032475836 scopus 로고    scopus 로고
    • The low barrier hydrogen bond in enzymatic catalysis
    • W. W. Cleland, P. A. Frey, and J. A. Gerlt, The low barrier hydrogen bond in enzymatic catalysis, J. Biol. Chem. 273, 25529-25532 (1998).
    • (1998) J. Biol. Chem. , vol.273 , pp. 25529-25532
    • Cleland, W.W.1    Frey, P.A.2    Gerlt, J.A.3
  • 23
    • 0034307230 scopus 로고    scopus 로고
    • Low-barrier hydrogen bonds and enzymatic catalysis
    • W. W. Cleland, Low-barrier hydrogen bonds and enzymatic catalysis, Arch. Biochem. Biophys. 382, 1-5 (2000).
    • (2000) Arch. Biochem. Biophys. , vol.382 , pp. 1-5
    • Cleland, W.W.1
  • 24
    • 2442606719 scopus 로고    scopus 로고
    • The low barrier hydrogen bond (LBHB) proposal revisited: The case of the Asp-His pair in serine proteases
    • C. N. Schutz and A. Warshel, The low barrier hydrogen bond (LBHB) proposal revisited: the case of the Asp-His pair in serine proteases, Proteins 55, 711-723 (2004).
    • (2004) Proteins , vol.55 , pp. 711-723
    • Schutz, C.N.1    Warshel, A.2
  • 27
    • 0001460961 scopus 로고    scopus 로고
    • Getting to the bottom of water
    • A. Hellemans, Getting to the bottom of water, Science 283, 614-615 (1999).
    • (1999) Science , vol.283 , pp. 614-615
    • Hellemans, A.1
  • 29
    • 0035396793 scopus 로고    scopus 로고
    • Compton scattering and the character of the hydrogen bond in ice Ih
    • A. H. Romero, P. L. Silvestrelli, and M. Parrinello, Compton scattering and the character of the hydrogen bond in ice Ih, J. Chem. Phys. 115, 115-123 (2001).
    • (2001) J. Chem. Phys. , vol.115 , pp. 115-123
    • Romero, A.H.1    Silvestrelli, P.L.2    Parrinello, M.3
  • 30
    • 0037115994 scopus 로고    scopus 로고
    • Ab initio calculations of the hydrogen bond
    • B. Barbiellini and A. Shukla, Ab initio calculations of the hydrogen bond, Phys. Rev. B 66, 235101 1-5 (2002).
    • (2002) Phys. Rev. B , vol.66 , pp. 235101
    • Barbiellini, B.1    Shukla, A.2
  • 31
    • 0002109440 scopus 로고    scopus 로고
    • The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities
    • S. Jenkins and I. Morrison, The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities, Chem. Phys. Lett. 317, 97-102 (2000).
    • (2000) Chem. Phys. Lett. , vol.317 , pp. 97-102
    • Jenkins, S.1    Morrison, I.2
  • 32
    • 0037470581 scopus 로고    scopus 로고
    • An orientation-dependent hydrogen bonding potential improves prediction of specificity and structure for proteins and protein-protein complexes
    • T. Kortemme, A. V. Morozov, and D. Baker, An orientation-dependent hydrogen bonding potential improves prediction of specificity and structure for proteins and protein-protein complexes, J. Mol. Biol. 326, 1239-1259 (2003).
    • (2003) J. Mol. Biol. , vol.326 , pp. 1239-1259
    • Kortemme, T.1    Morozov, A.V.2    Baker, D.3
  • 33
    • 2342593131 scopus 로고    scopus 로고
    • Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
    • A. V. Morozov, T. Kortemme, K. Tsemekhman, and D. Baker, Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations, Proc. Natl. Acad. Sci. USA 101, 6946-6951 (2004).
    • (2004) Proc. Natl. Acad. Sci. USA , vol.101 , pp. 6946-6951
    • Morozov, A.V.1    Kortemme, T.2    Tsemekhman, K.3    Baker, D.4
  • 35
    • 0000080240 scopus 로고    scopus 로고
    • edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK
    • J. E. Del Bene, Hydrogen bonding: 1. In: The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK, 1998), Vol. 2, pp. 1263-1271
    • (1998) Hydrogen Bonding: 1. In: The Encyclopedia of Computational Chemistry , vol.2 , pp. 1263-1271
    • Del Bene, J.E.1
  • 36
    • 0034225404 scopus 로고    scopus 로고
    • Ab initio calculation of nonbonded interactions: Are we there yet?
    • A. K. Rappe and E. R. Bernstein, Ab initio calculation of nonbonded interactions: are we there yet? J. Phys. Chem. A 104, 6117-6128 (2000).
    • (2000) J. Phys. Chem. A , vol.104 , pp. 6117-6128
    • Rappe, A.K.1    Bernstein, E.R.2
  • 37
    • 0034415259 scopus 로고    scopus 로고
    • Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures
    • A. D. Rabuck and G. E. Scuseria, Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures, Theor. Chem. Acc. 104, 439-444 (2000).
    • (2000) Theor. Chem. Acc. , vol.104 , pp. 439-444
    • Rabuck, A.D.1    Scuseria, G.E.2
  • 38
    • 0035955532 scopus 로고    scopus 로고
    • What a difference a decade makes: Progress in ab initio studies of the hydrogen bond
    • J. E. Del Bene and M. J. T. Jordan, What a difference a decade makes: progress in ab initio studies of the hydrogen bond, J. Mol. Struct. (Theochem) 573, 11-23 (2001).
    • (2001) J. Mol. Struct. (Theochem) , vol.573 , pp. 11-23
    • Del Bene, J.E.1    Jordan, M.J.T.2
  • 39
    • 3142772097 scopus 로고    scopus 로고
    • On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality
    • J. Ireta, J. Neugebauer, and M. Scheffler, On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality, J. Phys. Chem. A 108, 5692-5598 (2004).
    • (2004) J. Phys. Chem. A , vol.108 , pp. 5692-5598
    • Ireta, J.1    Neugebauer, J.2    Scheffler, M.3
  • 40
    • 0035969760 scopus 로고    scopus 로고
    • Ab initio calculations on conventional and unconventional hydrogen bonds-study of the hydrogen bond strength
    • S. J. Grabowski, Ab initio calculations on conventional and unconventional hydrogen bonds-study of the hydrogen bond strength, J. Phys. Chem. A 105, 10739-10746 (2001).
    • (2001) J. Phys. Chem. A , vol.105 , pp. 10739-10746
    • Grabowski, S.J.1
  • 41
    • 0346055206 scopus 로고    scopus 로고
    • Hydrogen bonding strength-measures based on geometric and topological parameters
    • S. J. Grabowski, Hydrogen bonding strength-measures based on geometric and topological parameters, J. Phys. Org. Chem. 17, 18-31 (2004).
    • (2004) J. Phys. Org. Chem. , vol.17 , pp. 18-31
    • Grabowski, S.J.1
  • 43
    • 0036573285 scopus 로고    scopus 로고
    • Charge transfer in small hydrogen bonded clusters
    • A. van der Vaart and K. M. Merz, Charge transfer in small hydrogen bonded clusters, J. Chem. Phys. 116, 7380-7388 (2002).
    • (2002) J. Chem. Phys. , vol.116 , pp. 7380-7388
    • Vaart Der A.Van1    Merz, K.M.2
  • 44
    • 30244443082 scopus 로고    scopus 로고
    • Nature of H-bonding in clusters, liquids, and enzymes: An ab initio, natural bond orbital perspective
    • F. Weinhold, Nature of H-bonding in clusters, liquids, and enzymes: an ab initio, natural bond orbital perspective, J. Mol. Struct. (Theochem) 398-399, 181-197 (1997).
    • (1997) J. Mol. Struct. (Theochem) , vol.398-399 , pp. 181-197
    • Weinhold, F.1
  • 49
    • 0037423113 scopus 로고    scopus 로고
    • On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
    • J. Poater, X. Fradera, M. Sola, M. Duran, and S. Simon, On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory, Chem. Phys. Lett. 369, 248-255 (2003).
    • (2003) Chem. Phys. Lett. , vol.369 , pp. 248-255
    • Poater, J.1    Fradera, X.2    Sola, M.3    Duran, M.4    Simon, S.5
  • 51
    • 0001198076 scopus 로고
    • Molecular electrostatic potentials and chemical reactivity
    • edited by K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, Chapter 7
    • P. Politzer and J. S. Murray, Molecular electrostatic potentials and chemical reactivity. In: Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1991), Vol. 2, Chapter 7, pp. 273-312.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 273-312
    • Politzer, P.1    Murray, J.S.2
  • 52
    • 0036026620 scopus 로고    scopus 로고
    • The fundamental nature and role of the electrostatic potential in atoms and molecules
    • P. Politzer and J. S. Murray, The fundamental nature and role of the electrostatic potential in atoms and molecules, Theor. Chem. Acc. 108, 134-142 (2002).
    • (2002) Theor. Chem. Acc. , vol.108 , pp. 134-142
    • Politzer, P.1    Murray, J.S.2
  • 53
    • 84890212274 scopus 로고
    • Effect of hydrogen bonding on molecular electrostatic potentials
    • edited by D. A. Smith (American Chemical Society, Washington, ACS Symposium Series 569, Chapter 4
    • M. D. Ryan, Effect of hydrogen bonding on molecular electrostatic potentials. In: Modeling the Hydrogen Bond, edited by D. A. Smith (American Chemical Society, Washington, 1994), ACS Symposium Series 569, Chapter 4.
    • (1994) Modeling the Hydrogen Bond
    • Ryan, M.D.1
  • 54
    • 0037028199 scopus 로고    scopus 로고
    • Electrostatic potential at atomic sites as a reactivity descriptor for hydrogen bonding. Complexes of monosubstituted acetylenes and ammonia
    • V. Dimitrova, S. Ilieva, and B. Galabov, Electrostatic potential at atomic sites as a reactivity descriptor for hydrogen bonding. Complexes of monosubstituted acetylenes and ammonia, J. Phys. Chem. A 106, 11801-11805 (2002).
    • (2002) J. Phys. Chem. A , vol.106 , pp. 11801-11805
    • Dimitrova, V.1    Ilieva, S.2    Galabov, B.3
  • 55
    • 0037493102 scopus 로고    scopus 로고
    • The electrostatic potential at atomic sites as a reactivity index in the hydrogen bond formation
    • B. Galabov, P. Bobadova-Parvanova, S. Ilieva, and V. Dimitrova, The electrostatic potential at atomic sites as a reactivity index in the hydrogen bond formation, J. Mol. Struct. (Theochem) 630, 101-112(2003).
    • (2003) J. Mol. Struct. (Theochem) , vol.630 , pp. 101-112
    • Galabov, B.1    Bobadova-Parvanova, P.2    Ilieva, S.3    Dimitrova, V.4
  • 56
    • 0001617479 scopus 로고    scopus 로고
    • Topological analysis of the molecular electrostatic potential
    • M. Leboeuf, A. M. Koster, K. Jug, and D. R. Salahub, Topological analysis of the molecular electrostatic potential, J. Chem. Phys. 111, 4893-4905 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 4893-4905
    • Leboeuf, M.1    Koster, A.M.2    Jug, K.3    Salahub, D.R.4
  • 57
    • 0027946619 scopus 로고
    • Classification of chemical bonds based on topological analysis of electron localization functions
    • B. Silvi and A. Savin, Classification of chemical bonds based on topological analysis of electron localization functions, Nature 371, 683-686 (1994).
    • (1994) Nature , vol.371 , pp. 683-686
    • Silvi, B.1    Savin, A.2
  • 58
    • 36549100412 scopus 로고
    • A simple measure of electron localization in atomic and molecular systems
    • A. D. Becke and K. E. Edgecombe, A simple measure of electron localization in atomic and molecular systems, J. Chem. Phys. 92, 5397-5403 (1990).
    • (1990) J. Chem. Phys. , vol.92 , pp. 5397-5403
    • Becke, A.D.1    Edgecombe, K.E.2
  • 59
    • 0032170030 scopus 로고    scopus 로고
    • Analysis of the delocalization in the topological theory of chemical bond
    • S. Noury, F. Colonna, A. Savin, and B. Silvi, Analysis of the delocalization in the topological theory of chemical bond, J. Mol. Struct. 450, 59-68 (1998).
    • (1998) J. Mol. Struct. , vol.450 , pp. 59-68
    • Noury, S.1    Colonna, F.2    Savin, A.3    Silvi, B.4
  • 60
    • 0034139937 scopus 로고    scopus 로고
    • Determination of protonation sites in bases from topological rules
    • F. Fuster and B. Silvi, Determination of protonation sites in bases from topological rules, Chem. Phys. 252, 279-287 (2000).
    • (2000) Chem. Phys. , vol.252 , pp. 279-287
    • Fuster, F.1    Silvi, B.2
  • 61
    • 0037009306 scopus 로고    scopus 로고
    • The synaptic order: A key concept to understand multicenter bonding
    • B. Silvi, The synaptic order: a key concept to understand multicenter bonding, J. Mol. Struct. 614, 3-10 (2002).
    • (2002) J. Mol. Struct. , vol.614 , pp. 3-10
    • Silvi, B.1
  • 62
    • 0942301227 scopus 로고    scopus 로고
    • How topological partitions of the electron distribution reveal delocalization
    • B. Silvi, How topological partitions of the electron distribution reveal delocalization, Phys. Chem. Chem. Phys. 6, 256-260 (2004).
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 256-260
    • Silvi, B.1
  • 63
    • 0034344165 scopus 로고    scopus 로고
    • Does the topological approach characterize the hydrogen bond?
    • F. Fuster and B. Silvi, Does the topological approach characterize the hydrogen bond? Theor. Chem. Acc. 104, 13-21 (2000).
    • (2000) Theor. Chem. Acc. , vol.104 , pp. 13-21
    • Fuster, F.1    Silvi, B.2
  • 64
    • 0034727579 scopus 로고    scopus 로고
    • Topological aspects of protonation and hydrogen bonding: The dihydrogen bond case
    • F. Fuster, B. Silvi, S. Berski, and Z. Latajka, Topological aspects of protonation and hydrogen bonding: the dihydrogen bond case, J. Mol. Struct. 555, 75-84 (2000).
    • (2000) J. Mol. Struct. , vol.555 , pp. 75-84
    • Fuster, F.1    Silvi, B.2    Berski, S.3    Latajka, Z.4
  • 65
    • 0042066868 scopus 로고    scopus 로고
    • Approximate kinetic energy density for intermo-lecular regions in hydrogen bond dimers
    • O. Galvez, P. C. Gomez, and L. F. Pacios, Approximate kinetic energy density for intermo-lecular regions in hydrogen bond dimers, Chem. Phys. Lett. 337, 263-268 (2001).
    • (2001) Chem. Phys. Lett. , vol.337 , pp. 263-268
    • Galvez, O.1    Gomez, P.C.2    Pacios, L.F.3
  • 66
    • 0035936308 scopus 로고    scopus 로고
    • Variation with the intermolecular distance of properties dependent on the electron density in hydrogen bond dimers
    • O. Galvez, P. C. Gomez, and L. F. Pacios, Variation with the intermolecular distance of properties dependent on the electron density in hydrogen bond dimers, J. Chem. Phys. 115, 11166-11184 (2001).
    • (2001) J. Chem. Phys. , vol.115 , pp. 11166-11184
    • Galvez, O.1    Gomez, P.C.2    Pacios, L.F.3
  • 67
    • 0037444654 scopus 로고    scopus 로고
    • Variation with the intermolecular distance of properties dependent on the electron density in cyclic dimers with two hydrogen bonds
    • O. Galvez, P. C. Gomez, and L. F. Pacios, Variation with the intermolecular distance of properties dependent on the electron density in cyclic dimers with two hydrogen bonds, J. Chem. Phys. 118, 4878-4895 (2003).
    • (2003) J. Chem. Phys. , vol.118 , pp. 4878-4895
    • Galvez, O.1    Gomez, P.C.2    Pacios, L.F.3
  • 68
    • 1442288239 scopus 로고    scopus 로고
    • Topological descriptors of the electron density and the electron localization function in hydrogen bond dimers at short intermonomer distances
    • L. F. Pacios, Topological descriptors of the electron density and the electron localization function in hydrogen bond dimers at short intermonomer distances, J. Phys. Chem. A 108, 1177-1188 (2004).
    • (2004) J. Phys. Chem. A , vol.108 , pp. 1177-1188
    • Pacios, L.F.1
  • 69
    • 22544478171 scopus 로고    scopus 로고
    • Change with the intermolecular distance of electron properties of hydrogen bond dimers at equilibrium and non-equilibrium geometries
    • L. F. Pacios, Change with the intermolecular distance of electron properties of hydrogen bond dimers at equilibrium and non-equilibrium geometries, Struct. Chem. 16, 223-241 (2005).
    • (2005) Struct. Chem. , vol.16 , pp. 223-241
    • Pacios, L.F.1
  • 70
    • 84961980494 scopus 로고    scopus 로고
    • Dependence of calculated NMR proton chemical shifts on electron density properties in proton-transfer processes on short strong hydrogen bonds
    • L. F. Pacios and P. C. Gomez, Dependence of calculated NMR proton chemical shifts on electron density properties in proton-transfer processes on short strong hydrogen bonds, J. Phys. Chem. A 108, 11783-11792 (2004).
    • (2004) J. Phys. Chem. A , vol.108 , pp. 11783-11792
    • Pacios, L.F.1    Gomez, P.C.2
  • 71
    • 17144380430 scopus 로고    scopus 로고
    • Environmental effects on proton transfer in a strong hydrogen bond dimer: The 4-methyl-imidazole-aspartate case
    • P. C. Gomez and L. F. Pacios, Environmental effects on proton transfer in a strong hydrogen bond dimer: the 4-methyl-imidazole-aspartate case, Phys. Chem. Chem. Phys. 7, 1374-1381 (2005).
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 1374-1381
    • Gomez, P.C.1    Pacios, L.F.2
  • 72
    • 21244433941 scopus 로고    scopus 로고
    • Variation of geometries and electron properties along proton transfer in strong hydrogen bond complexes
    • 214307
    • L. F. Pacios, O. Galvez, and P. C. Gomez, Variation of geometries and electron properties along proton transfer in strong hydrogen bond complexes, J. Chem. Phys. 122, 214307 1-11 (2005).
    • (2005) J. Chem. Phys. , vol.122 , pp. 1-11
    • Pacios, L.F.1    Galvez, O.2    Gomez, P.C.3
  • 73
    • 0037159064 scopus 로고    scopus 로고
    • From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H-F-Y systems
    • E. Espinosa, I. Alkorta, J. Elguero, and E. Molins, From weak to strong interactions: a comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H-F-Y systems, J. Chem. Phys. 117, 5529-5542 (2002).
    • (2002) J. Chem. Phys. , vol.117 , pp. 5529-5542
    • Espinosa, E.1    Alkorta, I.2    Elguero, J.3    Molins, E.4
  • 75
    • 0004592759 scopus 로고
    • Characterization of C-H-O hydrogen bonds on the basis of the charge density
    • U. Koch and P. L. A. Popelier, Characterization of C-H-O hydrogen bonds on the basis of the charge density, J. Chem. Phys. 99, 9747-9754 (1995).
    • (1995) J. Chem. Phys. , vol.99 , pp. 9747-9754
    • Koch, U.1    Popelier, P.L.-H.2
  • 76
    • 84986513726 scopus 로고
    • Calculation of the average properties of atoms in molecules. II
    • F. W. Biegler-Konig, R. F. W. Bader, and T. H. Tang, Calculation of the average properties of atoms in molecules. II, J. Comput. Chem. 3, 317-328 (1982).
    • (1982) J. Comput. Chem. , vol.3 , pp. 317-328
    • Biegler-Konig, F.W.1    Bader, R.F.W.2    Tang, T.H.3
  • 77
    • 0043231345 scopus 로고    scopus 로고
    • CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density
    • L. F. Pacios, CHECKDEN: a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density, Comput. Biol. Chem. 27, 197-209 (2003).
    • (2003) Comput. Biol. Chem. , vol.27 , pp. 197-209
    • Pacios, L.F.1
  • 78
    • 6344255191 scopus 로고    scopus 로고
    • Atomic charges are measurable quantum expectation values: A rebuttal of criticisms of QTAIM charges
    • R. F. W. Bader and C. F. Matta, Atomic charges are measurable quantum expectation values: a rebuttal of criticisms of QTAIM charges, J. Phys. Chem. A 108, 8385-8394 (2004).
    • (2004) J. Phys. Chem. A , vol.108 , pp. 8385-8394
    • Bader, R.F.W.1    Matta, C.F.2
  • 79
    • 0000097150 scopus 로고    scopus 로고
    • Natural bond orbital methods
    • edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK
    • F. Weinhold, Natural bond orbital methods. In: The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK, 1998), Vol. 3, pp. 1792-1811.
    • (1998) The Encyclopedia of Computational Chemistry , vol.3 , pp. 1792-1811
    • Weinhold, F.1
  • 83
    • 0000393496 scopus 로고    scopus 로고
    • Computational tools for the electron localization function topological analysis
    • S. Noury, X. Krokidis, F. Fuster, and B. Silvi, Computational tools for the electron localization function topological analysis, Comput. Chem. 23, 597-604 (1999).
    • (1999) Comput. Chem. , vol.23 , pp. 597-604
    • Noury, S.1    Krokidis, X.2    Fuster, F.3    Silvi, B.4
  • 85
    • 0032549195 scopus 로고    scopus 로고
    • Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
    • E. Espinosa, E. Molins, and C. Lecomte, Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities, Chem. Phys. Lett. 285, 170-173 (1998).
    • (1998) Chem. Phys. Lett. , vol.285 , pp. 170-173
    • Espinosa, E.1    Molins, E.2    Lecomte, C.3
  • 86
    • 0034300163 scopus 로고    scopus 로고
    • Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds
    • E. Espinosa and E. Molins, Retrieving interaction potentials from the topology of the electron density distribution: the case of hydrogen bonds, J. Chem. Phys. 113, 5686-5694 (2000).
    • (2000) J. Chem. Phys. , vol.113 , pp. 5686-5694
    • Espinosa, E.1    Molins, E.2
  • 87
    • 33749165734 scopus 로고    scopus 로고
    • Computational study of a hydrogen bond break process: The case of the for-mamide-formic acid complex
    • press
    • L. F. Pacios, Computational study of a hydrogen bond break process: the case of the for-mamide-formic acid complex, J. Comput. Chem. in press (2006).
    • (2006) J. Comput. Chem
    • Pacios, L.F.1
  • 88
    • 0027225869 scopus 로고
    • Molecular electrostatic potentials from crystal diffraction, the neurotransmitter g-aminobutyric acid
    • R. F. Stewart and B. M. Craven, Molecular electrostatic potentials from crystal diffraction. The neurotransmitter g-aminobutyric acid, Biophys. J. 65, 998-1005 (1993).
    • (1993) Biophys. J. , vol.65 , pp. 998-1005
    • Stewart, R.F.1    Craven, B.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.