Double bonds in the second and third periods. Ab initio study of the conjugation in HnX YHmZH2 (X, Y = C, N, SI, and P; Z = B and N; n = 1, 2; m = 0, 1)

✍ Scribed by A. A. Korkin

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 376 KB
• Volume: 38
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560380221

✦ Synopsis

Abstract

Ab initio SCF calculations were performed to study the conjugation of C, N, Si, and P double bonds with BH~2~ (π‐acceptor) and NH~2~ (π‐donor). The variations of the energy, geometry, and electronic distribution on rotation ZH~2~ groups connected to the double bonds depend greatly on the polarities and polarizabilities of the molecules under study. The repulsive (attractive) interactions of the lone pairs lying in the plane of the double bond with donor (acceptor) orbital can modify strongly the relative stabilities of the conformations and the parameters of the molecule and electronic structures.