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

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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