Journal article
An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation †
Abstract
Wave functions obtained at Becke3LYP, Becke3PW91, MP2, and QCISD levels of theory for the 2-norbornyl cation (1) are used in a topological analysis of the Becke−Edgecombe electron localization function (ELF) with the Silvi suite of programs. Partitioning of the molecular space of the cation into basins of attractors yields information on the shared valence basin interactions at the C1−C2−C6 face of 1 and other C s species in which the C1−C6 and …
Authors
Werstiuk NH; Muchall HM; Noury S
Journal
The Journal of Physical Chemistry A, Vol. 104, No. 49, pp. 11601–11605
Publisher
American Chemical Society (ACS)
Publication Date
December 1, 2000
DOI
10.1021/jp001978l
ISSN
1089-5639