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Inter-ring rotational potential of biphenyl and its effect on poly(p-phenylene)

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

Detailed ab initio studies have been done on the inter-ring torsional states of the biphenyl molecule using self-consistent field molecular orbital method. The potential goes through a minimum at an angle of 38°. The height of the potential barrier for the coplanar state is 2.01 kcal/mol. When the phenyl rings are perpendicular to each other, this height increases to 2.37 kcal/mol. The role of correlation and polarization is found to be important. The shape of the potential suggests that polyparaphenylene may possibly exist as a super helix.

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Authors and Affiliations

  1. Department of Physics, Virginia Commonwealth University, Richmond, Virginia, USA

    B. K. Rao

  2. Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana, USA

    N. R. Kestner

  3. Department of Physical Sciences, Tarleton State University, Stephenville, Texas, USA

    J. A. Darsey

Authors
  1. B. K. Rao
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  2. N. R. Kestner
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  3. J. A. Darsey
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Additional information

Partially supported by Grants-in-aid for faculty of Virginia Commonwealth University

Partially supported by Department of Energy Contract DE-AS05-77 ER 05399

Partially supported by the Center for Energy and Mineral Resources of Texas A & M and the Organized Research Grant of Tarleton State University

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Rao, B.K., Kestner, N.R. & Darsey, J.A. Inter-ring rotational potential of biphenyl and its effect on poly(p-phenylene). Z Phys D - Atoms, Molecules and Clusters 6, 17–20 (1987). https://doi.org/10.1007/BF01436991

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