Inversion barriers in NH2X, PH2X, NHXY, and PHXY species

Satoshi Yabushita, Mark S. Gordon

研究成果: Article査読

38 被引用数 (Scopus)

抄録

Ab initio calculations are presented on the inversion barriers in mono-substituted amines and phosphines (NH2X and PH2X) and their radical analogs. As expected, using MP3/6-31G* energies, phosphine barriers are rather larger than those for the corresponding amines, and electronegative substituents increase the barriers. Cyano substitution causes a dramatic decrease in the ammonia barrier. All of the radical nitrogen species studied are predicted to have small or zero barriers, and the radical NH2O is predicted to be planar. PH2O also has a very small barrier.

本文言語English
ページ(範囲)321-325
ページ数5
ジャーナルChemical Physics Letters
117
4
DOI
出版ステータスPublished - 1985 6 21
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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