✦ LIBER ✦

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

✍ Scribed by James M. Howell; Angelo R. Rossi; Robert Bissell

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 405 KB
Volume: 39
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80083-8

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✦ Synopsis

The ab initio energies. nuclear 3~x2 electran repulsions and charge distributions have been calcuiated using moderately large basis sets as a function of the R-C = N angie (R = NH,, NFt or PF2). The optimum R-C E N angles were calculated to be 178.9". 176.60. and 17S' for NH,&N, NF2CN, and PF2CN, respectiveIy. A rationalization of the differing bends is presenred in terms of nuclear-nuclear and electron-electron reputsions.

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