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

Satoshi Yabushita, Mark S. Gordon

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)321-325
Number of pages5
JournalChemical Physics Letters
Volume117
Issue number4
DOIs
Publication statusPublished - 1985 Jun 21
Externally publishedYes

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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