Conference
The Structure of the 2-Norbornyl Cation: The π-Complex and Beyond † , ‡
Abstract
Calculations at Becke3LYP, MP2, and QCISD levels of theory are presented for different molecular structures of the 2-norbornyl cation (1). With the aid of the quantum theory of atoms in molecules (AIM) we show that 1 has a T-structure at the C6−C−C face (we view it as a π-complex with a tetracoordinate carbon atom C6) and that the (“nonclassical”) bridged structure with a pentacoordinate C6, which is not a minimum on the potential energy …
Authors
Werstiuk NH; Muchall HM
Volume
104
Pagination
pp. 2054-2060
Publisher
American Chemical Society (ACS)
Publication Date
March 1, 2000
DOI
10.1021/jp992043b
Conference proceedings
The Journal of Physical Chemistry A
Issue
10
ISSN
1089-5639