Computational Study of Isopropylbenzenium Ions

A theoretical investigation of the isopropylbenzenium ion system has been carried out with structures determined with B3LYP. Energies are calculated with the high accuracy composite methods, G3 (G3B3) and CBS (CBS-QB3). The main goal has been to resolve the following issue: Are there any stable ion...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (14), p.3710-3716
1. Verfasser:	Kolboe, Stein
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene Cations Computation Mathematical analysis Physical chemistry Potential energy Spectroscopy Stretching
Online-Zugang:	Volltext
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