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Slipped Versus Eclipsed Stacking of Tetrathiafulvalene (TTF) and Tetracyanoquinodimethane (TCNQ) Dimers

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Crystal Cohesion and Conformational Energies

Part of the book series: Topics in Current Physics ((TCPHY,volume 26))

Abstract

The quasi-one-dimensional organic metal TTF-TCNQ exhibits ordering of like molecules (TTF or TCNQ, and their radical ions) in segregated stacks. In order to understand this ordering, calculations are performed for the isolated dimers (TTF2, TCNQ2, and their ions) as a function of “slip”. The dimer calculations first use semiempirical molecular orbital (MO) theory (extended Hückel, CNDO/2) and finally the Gordon-Kim density functional method.

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Authors
  1. B. D. Silverman
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Editors and Affiliations

  1. Dept. of Chemistry, University of Mississippi, University, MS, 38677, USA

    Robert M. Metzger Ph.D.

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© 1981 Springer-Verlag Berlin Heidelberg

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Silverman, B.D. (1981). Slipped Versus Eclipsed Stacking of Tetrathiafulvalene (TTF) and Tetracyanoquinodimethane (TCNQ) Dimers. In: Metzger, R.M. (eds) Crystal Cohesion and Conformational Energies. Topics in Current Physics, vol 26. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-81577-5_5

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  • DOI: https://doi.org/10.1007/978-3-642-81577-5_5

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-81579-9

  • Online ISBN: 978-3-642-81577-5

  • eBook Packages: Springer Book Archive

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