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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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 (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).

Original language	English
Pages (from-to)	211-215
Number of pages	5
Journal	Chemical Physics Letters
Volume	210
Issue number	1-3
DOIs	https://doi.org/10.1016/0009-2614(93)89125-2
State	Published - 23 Jul 1993
Externally published	Yes

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

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}).",

author = "Volker Jonas and Gernot Frenking",

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AU - Jonas, Volker

AU - Frenking, Gernot

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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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M3 - 文章

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ER -

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

Abstract

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