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

Volker Jonas; Gernot Frenking

doi:10.1016/0009-2614(93)89125-2

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

Volker Jonas, Gernot Frenking

University of Marburg

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25 引用（Scopus）

摘要

Quantum-mechanical calculations at the Hartee-Fock and MP2 level of theory using various basis sets predict that the CC interatomic distances are nearly identical (r_C²C³ = 1.396 Å, r_C³C⁴ = 1.398 Å). This is at variance with the results of a combined electron diffraction and microwave study, which suggest that the C²C³ bond is longer (1.413 Å) than the C³C⁴ bond (1.384 Å).

源语言	英语
页（从-至）	211-215
页数	5
期刊	Chemical Physics Letters
卷	210
期	1-3
DOI	https://doi.org/10.1016/0009-2614(93)89125-2
出版状态	已出版 - 23 7月 1993
已对外发布	是

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abstract = "Quantum-mechanical calculations at the Hartee-Fock and MP2 level of theory using various basis sets predict that the CC interatomic distances are nearly identical (rC2C3 = 1.396 {\AA}, rC3C4 = 1.398 {\AA}). This is at variance with the results of a combined electron diffraction and microwave study, which suggest that the C2C3 bond is longer (1.413 {\AA}) than the C3C4 bond (1.384 {\AA}).",

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N2 - Quantum-mechanical calculations at the Hartee-Fock and MP2 level of theory using various basis sets predict that the CC interatomic distances are nearly identical (rC2C3 = 1.396 Å, rC3C4 = 1.398 Å). This is at variance with the results of a combined electron diffraction and microwave study, which suggest that the C2C3 bond is longer (1.413 Å) than the C3C4 bond (1.384 Å).

AB - Quantum-mechanical calculations at the Hartee-Fock and MP2 level of theory using various basis sets predict that the CC interatomic distances are nearly identical (rC2C3 = 1.396 Å, rC3C4 = 1.398 Å). This is at variance with the results of a combined electron diffraction and microwave study, which suggest that the C2C3 bond is longer (1.413 Å) than the C3C4 bond (1.384 Å).

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

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