Comparative ab Initio Treatment (Hartree−Fock, Density Functional Theory, MP2, and Quadratic Configuration Interactions) of the Cycloaddition of Phosphorus Ylides with Formaldehyde in the Gas Phase-Reference-Cited by-同舟云学术

Comparative ab Initio Treatment (Hartree−Fock, Density Functional Theory, MP2, and Quadratic Configuration Interactions) of the Cycloaddition of Phosphorus Ylides with Formaldehyde in the Gas Phase

Published:1998-08-01 Issue:35 Volume:102 Page:6993-7000
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Restrepo-Cossio Albeiro A.¹,Gonzalez Carlos A.¹,Marí Frank¹

Affiliation:

1. Department of Chemistry and Biochemistry, Florida Atlantic University, 777 Glades Road, Boca Raton, Florida 33431, and the Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp981085h

Reference61 articles.

1. How Can Quantum Chemical Calculations Contribute to the Elucidation of Chemical Reactions? Some Theory and Examples.

2. Ab initio and empirical computations of mechanism and stereoselectivity

3. Use of quantum mechanical models in studies of reaction mechanisms

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