Comparisons between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane: Test Case Study for HF Elimination from Fluoroalkanes-Reference-Cited by-同舟云学术

Comparisons between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane: Test Case Study for HF Elimination from Fluoroalkanes

Published:2002-08-10 Issue:36 Volume:106 Page:8471-8478
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Martell Jaime M.¹,Beaton Paul T.¹,Holmes Bert E.¹

Affiliation:

1. Department of Chemistry, University of North Carolina at Asheville, One University Heights, Asheville, North Carolina 28804-8511

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp020931s

Reference64 articles.

1. Stereochemistry of the four-centered gas-phase dehydrohalogenation reaction

2. Unimolecular rate constants for chemically activated 1,1,1-trifluoro-2-chloroethane: a competitive three-channel system

3. Substituent Effects and Threshold Energies for the Unimolecular Elimination of HCl (DCl) and HF (DF) from Chemically Activated CFCl2CH3 and CFCl2CD3

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