Journal article
Understanding chemical binding using the Berlin function and the reaction force
Abstract
We use the derivative of the electron density with respect to the reaction coordinate, interpreted through the Berlin binding function, to identify portions of the reaction path where chemical bonds are breaking and forming. The results agree with the conventional description for SN2 reactions, but they are much more general and can be used to elucidate other types of reactions also. Our analysis offers support for, and detailed information …
Authors
Chakraborty D; Cárdenas C; Echegaray E; Toro-Labbe A; Ayers PW
Journal
Chemical Physics Letters, Vol. 539, , pp. 168–171
Publisher
Elsevier
Publication Date
June 2012
DOI
10.1016/j.cplett.2012.04.050
ISSN
0009-2614