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Volumn 15, Issue 20, 2011, Pages 3566-3575

Describing the Molecular mechanism of Organic reactions by using topological analysis of Electronic localization function

Author keywords

Bonding evolution theory; Electronic localization function; Molecular mechanism; Quantum chemistry; Thermal ring aperture

Indexed keywords

CHEMICAL BONDS; STABILITY; TOPOLOGY;

EID: 80054066300     PISSN: 13852728     EISSN: None     Source Type: Journal    
DOI: 10.2174/138527211797636156     Document Type: Article
Times cited : (82)

References (78)
  • 1
    • 0024280971 scopus 로고    scopus 로고
    • Real-time laser femtochemistry: Viewing the transition states from reagents to products
    • Bernstein, R. B.; Zewail, A. H. Real-Time Laser Femtochemistry: Viewing the Transition States from Reagents to Products. Chem. Eng. News, 1998, 66, 24.
    • (1998) Chem. Eng. News , vol.66 , pp. 24
    • Bernstein, R.B.1    Zewail, A.H.2
  • 2
    • 0033723528 scopus 로고    scopus 로고
    • Femtochemistry: Atomic-Scale dynamics of the chemical bond
    • Zewail, A. H. Femtochemistry: Atomic-Scale Dynamics of the Chemical Bond. J. Phys. Chem. A, 2000, 104, 5660.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 5660
    • Zewail, A.H.1
  • 4
    • 3242699566 scopus 로고    scopus 로고
    • Determining the geometries of transition states by use of antihydrophobic additives in water
    • Breslow, R. Determining the Geometries of Transition States by Use of Antihydrophobic Additives in Water. Acc. Chem. Res., 2004, 37, 471.
    • (2004) Acc. Chem. Res. , vol.37 , pp. 471
    • Breslow, R.1
  • 6
    • 0033518225 scopus 로고    scopus 로고
    • Resonant intermolecular transfer of vibrational energy in liquid water
    • Woutersen, S.; Bakker, H. J. Resonant intermolecular transfer of vibrational energy in liquid water. Nature, 1999, 402, 507.
    • (1999) Nature , vol.402 , pp. 507
    • Woutersen, S.1    Bakker, H.J.2
  • 7
    • 0037020202 scopus 로고    scopus 로고
    • Dynamics of hydrogen bromide dissolution in the ground and excited states
    • Hurley, S. M.; Dermota, T.E.; Hydutsky, D.P.; Castleman, A.W. Dynamics of Hydrogen Bromide Dissolution in the Ground and Excited States. Science, 2002, 298, 202.
    • (2002) Science , vol.298 , pp. 202
    • Hurley, S.M.1    Dermota, T.E.2    Hydutsky, D.P.3    Castleman, A.W.4
  • 8
    • 0038270788 scopus 로고    scopus 로고
    • Early dynamics of guest-host interaction in dye-doped liquid crystalline materials
    • Truong, T.V.; Xu, L.; Shen, Y. R. Early Dynamics of Guest-Host Interaction in Dye-Doped Liquid Crystalline Materials. Phys. Rev. Lett., 2003, 90, 193902.
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 193902
    • Truong, T.V.1    Xu, L.2    Shen, Y.R.3
  • 14
    • 33645793959 scopus 로고    scopus 로고
    • The idea of a potential energy surface
    • Sutcliffe, B. T. The idea of a potential energy surface. Molecular Physics, 2006, 104, 715.
    • (2006) Molecular Physics , vol.104 , pp. 715
    • Sutcliffe, B.T.1
  • 15
    • 0004465903 scopus 로고
    • Formulation of the reaction coordinate
    • Fukui, K. Formulation of the reaction coordinate. J. Phys. Chem., 1970, 74, 4161.
    • (1970) J. Phys. Chem. , vol.74 , pp. 4161
    • Fukui, K.1
  • 16
    • 0142213302 scopus 로고    scopus 로고
    • Conversation on VB vs MO Theory: A Never-Ending Rivalry
    • Hoffman, R.; Shaik, S.; Hiberty, P. C. A Conversation on VB vs MO Theory: A Never-Ending Rivalry? Acc. Chem. Res., 2003, 36, 750.
    • (2003) Acc. Chem. Res. , vol.36 , pp. 750
    • Hoffman, R.1    Shaik, S.2    Hiberty, P.C.A.3
  • 17
    • 58049213990 scopus 로고    scopus 로고
    • Molecular Modeling of Complex Chemical Systems
    • Truhlar, D. G, Molecular Modeling of Complex Chemical Systems. J. Am. Chem. Soc., 2008, 130, 16824.
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 16824
    • Truhlar, D.G.1
  • 18
    • 33751044609 scopus 로고
    • The path of chemical reactions - the IRC approach
    • Fukui, K. The path of chemical reactions - the IRC approach. Acc. Chem. Res., 1981, 14, 363.
    • (1981) Acc. Chem. Res. , vol.14 , pp. 363
    • Fukui, K.1
  • 19
    • 0028280966 scopus 로고
    • Is the avoided crossing state a good approximation for the transition state of a chemical reaction? An analysis of Menschutkin and ionic SN2 reactions
    • Shaik, S.; Ioffe, A.; Reddy, A. C.; Pross, A. Is the avoided crossing state a good approximation for the transition state of a chemical reaction? An analysis of Menschutkin and ionic SN2 reactions. J. Am. Chem. Soc., 1994, 116, 262.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 262
    • Shaik, S.1    Ioffe, A.2    Reddy, A.C.3    Pross, A.4
  • 20
    • 2142746284 scopus 로고
    • The Activated Complex in Chemical Reactions
    • Eyring, H. The Activated Complex in Chemical Reactions. J. Chem. Phys. 1935, 3, 107.
    • (1935) J. Chem. Phys. , vol.3 , pp. 107
    • Eyring, H.1
  • 21
    • 5244245983 scopus 로고
    • A Correlation of Reaction Rates
    • Hammond, G. S. A Correlation of Reaction Rates. J. Am. Chem. Soc., 1955, 77, 334.
    • (1955) J. Am. Chem. Soc. , vol.77 , pp. 334
    • Hammond, G.S.1
  • 22
    • 0000288714 scopus 로고
    • Parameters for the Description of Transition States
    • Leffler, J. E. Parameters for the Description of Transition States. Science, 1953, 117, 340.
    • (1953) Science , vol.117 , pp. 340
    • Leffler, J.E.1
  • 23
    • 0000028579 scopus 로고
    • Charge development at the transition state: A secondorder Moeller-Plesset perturbation study of gas-phase SN2 reactions
    • Shi, Z.; Boyd, R. J. Charge development at the transition state: a secondorder Moeller-Plesset perturbation study of gas-phase SN2 reactions. J. Am. Chem. Soc., 1991, 113, 1072.
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 1072
    • Shi, Z.1    Boyd, R.J.2
  • 24
    • 0346598767 scopus 로고
    • Toward a theory of chemical reactivity based on the charge density
    • Bader, R. F. W.; MacDougall, P. J. Toward a theory of chemical reactivity based on the charge density. J. Am. Chem. Soc., 1985, 107, 6788.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 6788
    • Bader, R.F.W.1    Macdougall, P.J.2
  • 25
    • 0003855601 scopus 로고
    • Maximization of entropy during a chemical reaction
    • Balakrishnan, N.; Sathyamurthy, N. Maximization of entropy during a chemical reaction. Chem. Phys. Letters, 1989, 164, 267.
    • (1989) Chem. Phys. Letters , vol.164 , pp. 267
    • Balakrishnan, N.1    Sathyamurthy, N.2
  • 27
    • 0035250160 scopus 로고    scopus 로고
    • Toward a Density-Based Representation of Reactivity: SN2 Reaction
    • Knoerr, E. H.; Eberhart, M. E. Toward a Density-Based Representation of Reactivity: SN2 Reaction. J. Phys. Chem. A, 2001, 105, 880.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 880
    • Knoerr, E.H.1    Eberhart, M.E.2
  • 28
    • 0035934134 scopus 로고    scopus 로고
    • Electronic energy density in chemical reaction systems
    • Tachibana, A. Electronic energy density in chemical reaction systems. J. Chem. Phys., 2001, 115, 3497.
    • (2001) J. Chem. Phys. , vol.115 , pp. 3497
    • Tachibana, A.1
  • 29
    • 11644266970 scopus 로고
    • Electronic Population Analysis on LCAO-MO Molecular Wave Functions
    • Mulliken R. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I. J. Chem. Phys., 1955, 23, 1833.
    • (1955) I. J. Chem. Phys. , vol.23 , pp. 1833
    • Mulliken, R.1
  • 30
    • 16444378435 scopus 로고
    • On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals
    • Löwdin, P. O. On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals. J. Chem. Phys., 1950, 18, 365.
    • (1950) J. Chem. Phys. , vol.18 , pp. 365
    • Löwdin, P.O.1
  • 31
    • 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.
    • (1988) Chem. Rev. , vol.88 , pp. 899
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 32
    • 0004157499 scopus 로고
    • Atoms In molecules
    • Clarendron Press, Oxford
    • Bader, R. F. W. Atoms In molecules. A Quantum Theory, Clarendron Press, Oxford, 1990.
    • (1990) A Quantum Theory
    • Bader, R.F.W.1
  • 33
    • 70349786459 scopus 로고    scopus 로고
    • When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene
    • Grimme S.; Muck-Lichtenfeld C.; Erker G.; Kehr G.; Wang H.D.; Beckers H.; Willner H.; When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene. Angew. Chem. Int. Ed., 2009, 48, 2592.
    • (2009) Angew. Chem. Int. Ed. , vol.48 , pp. 2592
    • Grimme, S.1    Muck-Lichtenfeld, C.2    Erker, G.3    Kehr, G.4    Wang, H.D.5    Beckers, H.6    Willner, H.7
  • 34
    • 36549100412 scopus 로고
    • A simple measure of electron localization in atomic and molecular systems
    • Becke, A. D., Edgecombe, K. E. A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys., 1990, 92, 5397.
    • (1990) J. Chem. Phys. , vol.92 , pp. 5397
    • Becke, A.D.1    Edgecombe, K.E.2
  • 37
    • 0031232910 scopus 로고    scopus 로고
    • Characterization of Elementary Chemical Processes by Catastrophe Theory
    • Krokidis, X.; Noury, S.; Silvi, B. Characterization of Elementary Chemical Processes by Catastrophe Theory. J. Phys. Chem. A, 1997,101, 7277.
    • (1997) J. Phys. Chem. A , vol.101 , pp. 7277
    • Krokidis, X.1    Noury, S.2    Silvi, B.3
  • 38
    • 33947372580 scopus 로고    scopus 로고
    • Topological Characterization of HXO2 (X = Cl, Br, I) Isomerization
    • Li, X. Y.; Zeng, Y. L.; Meng, L. P.; Zheng, S. J. Topological Characterization of HXO2 (X = Cl, Br, I) Isomerization. J. Phys. Chem. A, 2007, 111, 1530.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 1530
    • Li, X.Y.1    Zeng, Y.L.2    Meng, L.P.3    Zheng, S.J.4
  • 39
    • 34147162882 scopus 로고    scopus 로고
    • Theoretical Investigation on Stability and Isomerizations of CH3SO Isomers
    • Li, X. Y.; Fan, H. M.; Meng, L. P.; Zeng, Y. L.; Zheng, S. J. Theoretical Investigation on Stability and Isomerizations of CH3SO Isomers. J. Phys. Chem. A, 2007, 111, 2343.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 2343
    • Li, X.Y.1    Fan, H.M.2    Meng, L.P.3    Zeng, Y.L.4    Zheng, S.J.5
  • 40
    • 4043071925 scopus 로고    scopus 로고
    • Studies on Reactions INCX → IXCN (X = O, S, and Se)
    • Zeng, Y. L.; Zheng, S. J.; Meng, L. P. Studies on Reactions INCX → IXCN (X = O, S, and Se). Inorg. Chem., 2004, 43, 5311.
    • (2004) Inorg. Chem. , vol.43 , pp. 5311
    • Zeng, Y.L.1    Zheng, S.J.2    Meng, L.P.3
  • 41
    • 10044240652 scopus 로고    scopus 로고
    • AIM Studies on Reactions FNCX →FXCN (X = O, S, and Se)
    • Zeng, Y. L.; Zheng, S. J.; Meng, L. P. AIM Studies on Reactions FNCX →FXCN (X = O, S, and Se). J. Phys. Chem. A, 2004, 108, 10527.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 10527
    • Zeng, Y.L.1    Zheng, S.J.2    Meng, L.P.3
  • 43
    • 0035899740 scopus 로고    scopus 로고
    • On the Full Topology of the Laplacian of the Electron Density II: Umbrella Inversion of the Ammonia Molecule
    • Malcolm, N. O. J.; Popelier, P. L. A. On the Full Topology of the Laplacian of the Electron Density II: Umbrella Inversion of the Ammonia Molecule. J. Phys. Chem. A, 2001, 105, 7638.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 7638
    • Malcolm, N.O.J.1    Popelier, P.L.A.2
  • 44
    • 7044263244 scopus 로고    scopus 로고
    • Understanding the Molecular Mechanism of the 1,3-Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and Catastrophe Theory
    • Polo, V.; Andrés, J.; Castillo, R.; Berski, S.; Silvi, B. Understanding the Molecular Mechanism of the 1,3-Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and Catastrophe Theory. Chem.-Eur. J., 2004, 10, 5165.
    • (2004) Chem.-Eur. J , vol.10 , pp. 5165
    • Polo, V.1    Andrés, J.2    Castillo, R.3    Berski, S.4    Silvi, B.5
  • 45
    • 33846434468 scopus 로고    scopus 로고
    • New Findings on the Diels-Alder Reactions. An Analysis Based on the Bonding Evolution Theory
    • Berski, S.; Andrés, J.; Silvi, B.; Domingo, L. R. New Findings on the Diels-Alder Reactions. An Analysis Based on the Bonding Evolution Theory. J. Phys. Chem. A, 2006, 110, 13939.
    • (2006) J. Phys. Chem. A , vol.110 , pp. 13939
    • Berski, S.1    Andrés, J.2    Silvi, B.3    Domingo, L.R.4
  • 46
    • 0041732169 scopus 로고    scopus 로고
    • The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A Density Functional Study of the Diels-Alder Reaction between Ethylene and 1, 3-Butadiene
    • Berski, S.; Andrés, J.; Silvi, B.; Domingo, L. R. The Joint Use of Catastrophe Theory and Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels-Alder Reaction between Ethylene and 1, 3-Butadiene. J. Phys. Chem. A, 2003, 107, 6014.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 6014
    • Berski, S.1    Andrés, J.2    Silvi, B.3    Domingo, L.R.4
  • 47
    • 26944465735 scopus 로고    scopus 로고
    • The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function
    • Andrés, J.; Berski, S.; Feliz, M.; Llusar, R.; Sensato, F.; Silvi, B. The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function. C. R. Chim., 2005, 8, 1400.
    • (2005) C. R. Chim. , vol.8 , pp. 1400
    • Andrés, J.1    Berski, S.2    Feliz, M.3    Llusar, R.4    Sensato, F.5    Silvi, B.6
  • 48
    • 49649122819 scopus 로고    scopus 로고
    • Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology
    • Polo, V.; Andrés, J.; Silvi, B.; Berski, S.; Domingo, L. R. Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology. J. Phys. Chem., 2008, 112, 7128.
    • (2008) J. Phys. Chem. , vol.112 , pp. 7128
    • Polo, V.1    Andrés, J.2    Silvi, B.3    Berski, S.4    Domingo, L.R.5
  • 49
    • 34248208736 scopus 로고    scopus 로고
    • Electrostatic Potential Topography for Exploring Electronic Reorganizations in 1,3 Dipolar Cycloadditions
    • Balanarayan, P.; Kavathekar, R.; Gadre, S. R. Electrostatic Potential Topography for Exploring Electronic Reorganizations in 1,3 Dipolar Cycloadditions. J. Phys. Chem. A, 2007, 111, 2733.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 2733
    • Balanarayan, P.1    Kavathekar, R.2    Gadre, S.R.3
  • 50
    • 0027946619 scopus 로고
    • Classification of chemical bonds based on topological analysis of electron localization functions
    • Silvi, B., Savin, A., Classification of chemical bonds based on topological analysis of electron localization functions. Nature, 1994, 371, 683.
    • (1994) Nature , vol.371 , pp. 683
    • Silvi, B.1    Savin, A.2
  • 51
    • 0002144317 scopus 로고
    • The atom and the molecule
    • Lewis G.N. The atom and the molecule. J.Amer.Chem.Soc., 1916, 38, 762.
    • (1916) J.Amer.Chem.Soc. , vol.38 , pp. 762
    • Lewis, G.N.1
  • 54
    • 0037009306 scopus 로고    scopus 로고
    • The synaptic order: A key concept to understand multicenter bonding
    • Silvi, B. The synaptic order: a key concept to understand multicenter bonding. J. Mol. Struct., 2002, 614, 3.
    • (2002) J. Mol. Struct , vol.614 , pp. 3
    • Silvi, B.1
  • 55
    • 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.
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 256
    • Silvi, B.1
  • 56
  • 58
    • 33746077122 scopus 로고    scopus 로고
    • 3) - The electron localization function study
    • Berski, S.; Latajka, Z. Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2H. + NH3) - The electron localization function study. Chem. Phys. Lett., 2006, 426, 273.
    • (2006) Chem. Phys. Lett. , vol.426 , pp. 273
    • Berski, S.1    Latajka, Z.2
  • 59
    • 0032584431 scopus 로고    scopus 로고
    • Topological characterization of the isomerization mechanisms in XNO (X=H, Cl)
    • Krokidis, X.; Silvi, B.; Alikhani, M. E. Topological characterization of the isomerization mechanisms in XNO (X=H, Cl). Chem. Phys. Lett., 1998, 292, 35.
    • (1998) Chem. Phys. Lett. , vol.292 , pp. 35
    • Krokidis, X.1    Silvi, B.2    Alikhani, M.E.3
  • 64
    • 18444394922 scopus 로고    scopus 로고
    • A Theoretical Study on the Reaction Mechanism for the Bergman Cyclization from the Perspective of the Electron Localization Function and Catastrophe Theory
    • Santos, J. C.; Andrés, J.; Aizman, A.; Fuentealba, P.; Polo, V. A Theoretical Study on the Reaction Mechanism for the Bergman Cyclization from the Perspective of the Electron Localization Function and Catastrophe Theory. J. Phys. Chem. A, 2005, 109, 3687.
    • (2005) J. Phys. Chem. A , vol.109 , pp. 3687
    • Santos, J.C.1    Andrés, J.2    Aizman, A.3    Fuentealba, P.4    Polo, V.5
  • 65
    • 16644380303 scopus 로고    scopus 로고
    • An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity
    • Santos, J. C.; Polo, V.; Andrés, J. An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity. Chem. Phys. Lett., 2005, 406, 393.
    • (2005) Chem. Phys. Lett. , vol.406 , pp. 393
    • Santos, J.C.1    Polo, V.2    Andrés, J.3
  • 66
    • 27744435341 scopus 로고    scopus 로고
    • A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives
    • Polo, V.; Andrés, J. A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives. J. Comput. Chem., 2005, 26, 1427.
    • (2005) J. Comput. Chem. , vol.26 , pp. 1427
    • Polo, V.1    Andrés, J.2
  • 67
    • 36148998427 scopus 로고    scopus 로고
    • Lewis Acid and Substituent Effects on the Molecular Mechanism for the Nazarov Reaction of Penta-1,4-dien-3-one and Derivatives. A Topological Analysis Based on the Combined Use of Electron Localization Function and Catastrophe Theory
    • Polo, V.; Andrés, J. Lewis Acid and Substituent Effects on the Molecular Mechanism for the Nazarov Reaction of Penta-1,4-dien-3-one and Derivatives. A Topological Analysis Based on the Combined Use of Electron Localization Function and Catastrophe Theory. J. Chem. Theor. Comput., 2007, 3, 816.
    • (2007) J. Chem. Theor. Comput. , vol.3 , pp. 816
    • Polo, V.1    Andrés, J.2
  • 68
    • 45449088924 scopus 로고    scopus 로고
    • An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
    • Polo, V.; Gonzalez-Navarrete, P.; Andres, J.; Silvi, B. An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions. Theor. Chem. Acc., 2008, 120, 341.
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 341
    • Polo, V.1    Gonzalez-Navarrete, P.2    Andres, J.3    Silvi, B.4
  • 69
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys., 1993, 98, 5648.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 70
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlationenergy formula into a functional of the electron density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlationenergy formula into a functional of the electron density. Phys. Rev. B, 1988, 37, 785.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 72
    • 0002146543 scopus 로고
    • Geometry Optimization on Potential Energy Surface
    • Ed. Yarkony D.R.: Singapore
    • Schlegel, H. B. "Geometry Optimization on Potential Energy Surface," in Modern Electronic Structure Theory.; Ed. Yarkony D.R.: Singapore, 1994.
    • (1994) Modern Electronic Structure Theory
    • Schlegel, H.B.1
  • 73
    • 33750614386 scopus 로고
    • Reaction path following in mass-weighted internal coordinates
    • González, C.; Schlegel, H. B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem., 1990, 94, 5523.
    • (1990) J. Phys. Chem. , vol.94 , pp. 5523
    • González, C.1    Schlegel, H.B.2
  • 74
    • 36449008790 scopus 로고
    • Improved algorithms for reaction path following: Higher-order implicit algorithms
    • González, C.; Schlegel, H. B. Improved algorithms for reaction path following: Higher-order implicit algorithms. J. Chem. Phys., 1991, 95, 5853.
    • (1991) J. Chem. Phys. , vol.95 , pp. 5853
    • González, C.1    Schlegel, H.B.2
  • 76
    • 1642362482 scopus 로고    scopus 로고
    • The full topology of the Laplacian of the electron density: Scrutinising a physical basis for the VSEPR model
    • Malcolm, O. J.; Popelier, P. L. A. The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model. Faraday Discuss, 2003, 124, 353.
    • (2003) Faraday Discuss , vol.124 , pp. 353
    • Malcolm, O.J.1    Popelier, P.L.A.2
  • 77
    • 85196432954 scopus 로고    scopus 로고
    • Intermolecular Forces and Clusters
    • Ed. D.J.Wales, Springer-Verlag
    • P. in "Intermolecular Forces and Clusters", Ed. D.J.Wales, Structure and Bonding, Springer-Verlag, 2005, 115, 1.
    • (2005) Structure and Bonding , vol.115 , pp. 1
  • 78
    • 0033966232 scopus 로고    scopus 로고
    • Woodward-Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minimum Polarizability: DFT and Ab Initio SCF Studies
    • Chattaraj, P. K.; Fuentealba, P.; Gomez, B.; Contreras, R. Woodward-Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minimum Polarizability: DFT and Ab Initio SCF Studies. J. Am. Chem. Soc., 2000, 122, 348.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 348
    • Chattaraj, P.K.1    Fuentealba, P.2    Gomez, B.3    Contreras, R.4


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