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The molecular structure of phosphabenzene. A theoretically predicted correction to the experimentally determined CC bond lengths

✍ Scribed by Volker Jonas; Gernot Frenking

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 417 KB
Volume: 210
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89125-2

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✦ Synopsis

Quantum-mechanical calculations at the Hartree-Fock and MP2 level of theory using various basis sets predict that the C-C interatomic distances are nearly identical ( rc~3 = 1.396 A, rcJx4 = 1.398 A). This is at variance with the results of a combined electron diffraction and microwave study, which suggests that the Cz-C3 bond is longer (1.413 A) than the C'-C' bond ( I.384 A).

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