SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes

Mark A. Ratner; John R. Sabin; E. E. Ball

doi:10.1016/0009-2614(74)80374-X

SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes

Mark A. Ratner^*, John R. Sabin, E. E. Ball

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Semi-empirical CNDO/2 calculations have been carried out on tetrathiofulvalene (TTF) and its methyl substituted derivatives. The electronic structure and charge distribution in these molecules is discussed, with particular reference to its role in the high conductivity charge transfer salts.

Original language	English (US)
Pages (from-to)	393-397
Number of pages	5
Journal	Chemical Physics Letters
Volume	28
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(74)80374-X
State	Published - Oct 1 1974

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes",

abstract = "Semi-empirical CNDO/2 calculations have been carried out on tetrathiofulvalene (TTF) and its methyl substituted derivatives. The electronic structure and charge distribution in these molecules is discussed, with particular reference to its role in the high conductivity charge transfer salts.",

author = "Ratner, {Mark A.} and Sabin, {John R.} and Ball, {E. E.}",

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T1 - SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes

AU - Ratner, Mark A.

AU - Sabin, John R.

AU - Ball, E. E.

PY - 1974/10/1

Y1 - 1974/10/1

N2 - Semi-empirical CNDO/2 calculations have been carried out on tetrathiofulvalene (TTF) and its methyl substituted derivatives. The electronic structure and charge distribution in these molecules is discussed, with particular reference to its role in the high conductivity charge transfer salts.

AB - Semi-empirical CNDO/2 calculations have been carried out on tetrathiofulvalene (TTF) and its methyl substituted derivatives. The electronic structure and charge distribution in these molecules is discussed, with particular reference to its role in the high conductivity charge transfer salts.

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U2 - 10.1016/0009-2614(74)80374-X

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M3 - Article

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes

Abstract

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