Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion

Karsten Krogh-Jespersen*, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-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 languageEnglish (US)
Pages (from-to)123-127
Number of pages5
JournalChemical Physics Letters
Volume39
Issue number1
DOIs
StatePublished - Apr 1 1976

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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