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-Reference-Cited by-同舟云学术

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

Published:1997-08-01 Issue:34 Volume:101 Page:6092-6100
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Bach Robert D.¹,Glukhovtsev Mikhail N.¹,Gonzalez Carlos¹,Marquez Manuel¹,Estévez Carlos M.¹,Baboul Anwar G.¹,Schlegel H. Bernhard¹

Affiliation:

1. Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and Department of Chemistry, Yale University, New Haven, Connecticut 06520

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp970378s

Reference97 articles.

1. (a) Labanowski, J. K., Andzelm, J. W., Eds.Density Functional Methods in Chemistry; Springer: New York, 1991.

2. (b) Ellis, D. E., Ed.Density Functional Theory of Molecules, Clusters, and Solids; Kluwer: Dodrecht, 1995.

3. Approximate density functional theory as a practical tool in molecular energetics and dynamics

4. On the evaluation of molecular electron affinities by approximate density functional theory

5. First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

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