Publication
JACS
Paper

The C4H7+Cation. A Theoretical Investigation

View publication

Abstract

The potential energy surface of the C4H7+cation has been investigated with ab initio quantum chemical theory. Extended basis set calculations, including electronic correlation, show that cyclobutyl and cyclopropylcarbinyl cation are equally stable isomers. The saddle point connecting these isomers lies 0.6 kcal/mol above the minima. The global C4H7+minimum corresponds to the 1-methylallyl cation, which is 9.0 kcal/mol more stable than the cyclobutyl and the cyclopropylcarbinyl cation and 9.5 kcal/mol below the 2-methylallyl cation. These results are in excellent agreement with experimental data. © 1988, American Chemical Society. All rights reserved.

Date

01 May 2002

Publication

JACS

Authors

Share