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Extended Huckel molecular orbital calculations on dodecahedral metallaboranes which do not conform to the polyhedral skeletal electron pair theory.

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Extended Huckel molecular orbital calculations on dodecahedral metallaboranes which do not conform to the polyhedral skeletal electron pair theory. / Cox, David; Mingos, D. Michael P.; Hoffmann, Roald.

In: Dalton Transactions, Vol. 1981, No. 9, 1981, p. 1788-1797.

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Cox, David ; Mingos, D. Michael P. ; Hoffmann, Roald. / Extended Huckel molecular orbital calculations on dodecahedral metallaboranes which do not conform to the polyhedral skeletal electron pair theory. In: Dalton Transactions. 1981 ; Vol. 1981, No. 9. pp. 1788-1797.

Bibtex

@article{28f933b04dfa49aeb30b2a26c8002493,
title = "Extended Huckel molecular orbital calculations on dodecahedral metallaboranes which do not conform to the polyhedral skeletal electron pair theory.",
abstract = "Extended H{\"u}kel molecular-orbital calculations on the model complexes [B4H4(CoL3)4]4+ and B4H4(CoL3)4, where L = a two-electron σ-donor ligand, have established the electronic factors responsible for the breakdown of the polyhedral skeletal electron-pair theory when applied to B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4. In addition the observation that B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4 adopt alternative D2d structures based on the dodecahedron has been rationalised in terms of the different electronic requirements for stabilising the flattened metal tetrahedral structure in B4H4[Co(η-C5H5)]4 and the elongated metal tetrahedral structure in B4H4[Ni(η-C5H5)]4.",
author = "David Cox and Mingos, {D. Michael P.} and Roald Hoffmann",
year = "1981",
doi = "10.1039/dt9810001788",
language = "English",
volume = "1981",
pages = "1788--1797",
journal = "Dalton Transactions",
issn = "1477-9226",
publisher = "Royal Society of Chemistry",
number = "9",

}

RIS

TY - JOUR

T1 - Extended Huckel molecular orbital calculations on dodecahedral metallaboranes which do not conform to the polyhedral skeletal electron pair theory.

AU - Cox, David

AU - Mingos, D. Michael P.

AU - Hoffmann, Roald

PY - 1981

Y1 - 1981

N2 - Extended Hükel molecular-orbital calculations on the model complexes [B4H4(CoL3)4]4+ and B4H4(CoL3)4, where L = a two-electron σ-donor ligand, have established the electronic factors responsible for the breakdown of the polyhedral skeletal electron-pair theory when applied to B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4. In addition the observation that B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4 adopt alternative D2d structures based on the dodecahedron has been rationalised in terms of the different electronic requirements for stabilising the flattened metal tetrahedral structure in B4H4[Co(η-C5H5)]4 and the elongated metal tetrahedral structure in B4H4[Ni(η-C5H5)]4.

AB - Extended Hükel molecular-orbital calculations on the model complexes [B4H4(CoL3)4]4+ and B4H4(CoL3)4, where L = a two-electron σ-donor ligand, have established the electronic factors responsible for the breakdown of the polyhedral skeletal electron-pair theory when applied to B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4. In addition the observation that B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4 adopt alternative D2d structures based on the dodecahedron has been rationalised in terms of the different electronic requirements for stabilising the flattened metal tetrahedral structure in B4H4[Co(η-C5H5)]4 and the elongated metal tetrahedral structure in B4H4[Ni(η-C5H5)]4.

U2 - 10.1039/dt9810001788

DO - 10.1039/dt9810001788

M3 - Journal article

VL - 1981

SP - 1788

EP - 1797

JO - Dalton Transactions

JF - Dalton Transactions

SN - 1477-9226

IS - 9

ER -