Nature of the transition structure for alkene epoxidation by peroxyformic acid, dioxirane, and dimethyldioxirane: A comparison of B3LYP density functional theory with higher computational levels

Journal of Physical Chemistry A

Volumn 101, Issue 34, 1997, Pages 6092-6100

  Bach, Robert D ^a   Glukhovtsev, Mikhail N ^a   Gonzalez, Carlos ^b   Marquez, Manuel ^d   Estévez, Carlos M ^a   Baboul, Anwar G ^c   Schlegel, H Bernhard ^c  

^a UNIVERSITY OF DELAWARE   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

^c WAYNE STATE UNIVERSITY   (United States)

^d YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BUTENES; CHEMICAL BONDS; COMPUTATIONAL METHODS; CONFORMATIONS; ELECTRON TRANSITIONS; ETHYLENE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; ORGANIC ACIDS; PROPYLENE;

DENSITY FUNCTIONAL THEORY; EPOXIDATION; PEROXYFORMIC ACID;

OLEFINS;

EID: 0031207661     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970378s     Document Type: Review

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87. 26a,b is -0.0334 hartrees (RHF/6-31G*). For the Hartree-Fock instabilities, see, for example: (a) Seeger, R. R.; Pople, J. A. J. Chem. Phys. 1976, 65, 265. (b) Chambaud, G.; Levy, B.; Millie, P. Theor. Chim. Acta 1978, 48, 103. (c) Glukhovtsev, M. N.; Mestechkin, M. M.; Minkin, V. I.; Simkin, B. Ya. Zh. Strukt. Khim. (USSR) 1982, 23, 14. (d) Glukhovtsev, M. N.; Simkin, B. Ya.; Yudilevich, I. A. Theor. Eksper. Khim. (USSR) 1982, 18, 726. (e) Schlegel, H. B.; McDouall, J. J. W. In Computational Advances in Organic Chemistry: Molecular Structure and Reactivity; Ogretir, C., Csizmadia, I. G., Ed.; Kluwer: Dordrecht, 1991; p 167. (f) Chen, W.; Schlegel, H. B. J. Chem. Phys. 1994, 101, 5957.
88. 26a,b is -0.0334 hartrees (RHF/6-31G*). For the Hartree-Fock instabilities, see, for example: (a) Seeger, R. R.; Pople, J. A. J. Chem. Phys. 1976, 65, 265. (b) Chambaud, G.; Levy, B.; Millie, P. Theor. Chim. Acta 1978, 48, 103. (c) Glukhovtsev, M. N.; Mestechkin, M. M.; Minkin, V. I.; Simkin, B. Ya. Zh. Strukt. Khim. (USSR) 1982, 23, 14. (d) Glukhovtsev, M. N.; Simkin, B. Ya.; Yudilevich, I. A. Theor. Eksper. Khim. (USSR) 1982, 18, 726. (e) Schlegel, H. B.; McDouall, J. J. W. In Computational Advances in Organic Chemistry: Molecular Structure and Reactivity; Ogretir, C., Csizmadia, I. G., Ed.; Kluwer: Dordrecht, 1991; p 167. (f) Chen, W.; Schlegel, H. B. J. Chem. Phys. 1994, 101, 5957.
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105. 41 indicating that this structure corresponds to a second-order saddle point.
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