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

Northwestern University

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

6 Citations (Scopus)

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
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
Publication status	Published - Apr 1 1976

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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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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