Hardness Profiles of Some 1,2-Hydrogen Shift Reactions

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry

Publication Date

1995

Publisher

American Chemical Society

Volume

99

Issue

20

First Page

8121

Last Page

8124

Abstract

Ab initio SCF/6-31G** calculations are performed on the 1,Zhydrogen shift reaction in some HAB molecules and HAB+ ions (AB = CN, SiN, BO, A10, BS, AlS, BeF, CO, SiO, CS, N2) in order to test the validity of the maximum hardness principle. The hardness is found to be a good indicator of the more stable isomer in most cases, as is the chemical potential. Profiles of these quantities, as a function of the reaction coordinate, do not exhibit extrema at the transition state, but other extrema are noted at unexpected points. While the total energy does not exhibit the same behavior as the hardness or the chemical potential, the individual electronic and nuclear repulsion energies are in close parallel with them.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

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