AB initio studies of amoniphenyl cations

✍ Scribed by J.D. Dill; P.v.R. Schleyer; J.A. Pople

• Book ID: 104214922
• Publisher: Elsevier Science
• Year: 1975
• Tongue: French
• Weight: 226 KB
• Volume: 16
• Category: Article
• ISSN: 0040-4039
• DOI: 10.1016/s0040-4039(00)75014-3

✦ Synopsis

Attempts to generate phenyl or substituted phenyl cations by solvolys~s of aryl triflates have to date met mth no success.l Although there is evidence for phenyl cations derived from decomposition of benzenetiazonium ions,2 it is clear from available data that the phenyl catlon 1s a highly unstable spec1es.s Can substituents alter this situation? Ab initio molecular orbital -calculations provide an excellent and time saving probe of stabilizing possibihties. In this paper, we make such en lnvestlgatlon of the influence of a simple stabilizing group, NRe, attached to the singlet phenyl cation in various positions and orientations.4

Calculations were performed at the S'IO-3S level of approximation , using standard geometrical