The bent RC  N linkage: An AB initio study of NH2CN,NF2CN and PF2CN期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

The bent RC  N linkage: An AB initio study of NH₂CN,NF₂CN and PF₂CN

Authors:	James M. Howell Angelo R. Rossi Robert Bissell

Affiliation:	Department of Chemistry, Brooklyn College, City University of New York, Brooklyn, New York 11210, USA;Department of Chemistry, The University of Connecticut, Storrs, Connecticut 06268, USA;Department of Chemistry, Cornell University, Ithaca, New York 14853, USA

Abstract:	The ab initio energies, nuclear and electron repulsions and charge distributions have been calculated using moderately large basis sets as a function of the RC  N angle (R  NH₂, NF₂ or PF₂). The optimum RC  N angles were calculated to be 178.9°, 176.6°, and 175° for NH₂CN, NF₂CN, and PF₂CN, respectively. A rationalization of the differing bends is presented in terms of nuclear-nuclear and electron-electron repulsions.

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