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The Structure of Liquid Benzene

Christopher M Baker1, Guy H Grant1

  • 1Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, U.K. OX1 3QZ, and Unilever Centre for Molecular Informatics, The University Chemical Laboratory, Lensfield Road, Cambridge, U.K. CB2 1EW.

Journal of Chemical Theory and Computation
|December 4, 2015
PubMed
Summary

This study introduces a new simulation method for liquid benzene, accounting for aromatic π electrons. It reveals that benzene molecules prefer a perpendicular arrangement, aligning with experimental findings.

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