Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion

Karsten Krogh-Jespersen; Mark A. Ratner

doi:10.1016/0009-2614(76)85211-6

Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion

Karsten Krogh-Jespersen^*, Mark A. Ratner

^*Corresponding author for this work

Chemistry

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

6 Scopus citations

Abstract

Semi-empirical molecular-orbital calculations of INDO type have been performed for the TCNQ and TCNQ^- species, in an attempt to calculate polaron coupling constants. The results are semiquantitatively satisfactory in comparison to the available crystallographic data, which, however, may not be strictly comparable, since they are influenced by environmental factors not included in the molecular calculation.

Original language	English (US)
Pages (from-to)	123-127
Number of pages	5
Journal	Chemical Physics Letters
Volume	39
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(76)85211-6
State	Published - Apr 1 1976

Funding

We are indebted to Professor M. Goldstein of the EZRA Courant Computer center foi a generous grant of computer time. We‘ are grateful to R. van Duyne, B.A. Scott, B.D. Silverman and J. Torrance for helpful and enlightening distiussions. We are grateful to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research; and to the referee for his comments.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(76)85211-6

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title = "Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion",

abstract = "Semi-empirical molecular-orbital calculations of INDO type have been performed for the TCNQ and TCNQ- species, in an attempt to calculate polaron coupling constants. The results are semiquantitatively satisfactory in comparison to the available crystallographic data, which, however, may not be strictly comparable, since they are influenced by environmental factors not included in the molecular calculation.",

author = "Karsten Krogh-Jespersen and Ratner, {Mark A.}",

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doi = "10.1016/0009-2614(76)85211-6",

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T1 - Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion

AU - Krogh-Jespersen, Karsten

AU - Ratner, Mark A.

N1 - Funding Information: We are indebted to Professor M. Goldstein of the EZRA Courant Computer center foi a generous grant of computer time. We‘ are grateful to R. van Duyne, B.A. Scott, B.D. Silverman and J. Torrance for helpful and enlightening distiussions. We are grateful to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research; and to the referee for his comments. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.

PY - 1976/4/1

Y1 - 1976/4/1

N2 - Semi-empirical molecular-orbital calculations of INDO type have been performed for the TCNQ and TCNQ- species, in an attempt to calculate polaron coupling constants. The results are semiquantitatively satisfactory in comparison to the available crystallographic data, which, however, may not be strictly comparable, since they are influenced by environmental factors not included in the molecular calculation.

AB - Semi-empirical molecular-orbital calculations of INDO type have been performed for the TCNQ and TCNQ- species, in an attempt to calculate polaron coupling constants. The results are semiquantitatively satisfactory in comparison to the available crystallographic data, which, however, may not be strictly comparable, since they are influenced by environmental factors not included in the molecular calculation.

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Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion

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