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    The structure of liquid benzene

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    Authors
    Baker, Christopher M.
    Grant, Guy H.
    Issue Date
    2006
    
    Metadata
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    Abstract
    The interactions of aromatic groups have been identified as playing a crucial role in many systems of interest. Unfortunately, conventional atom-centered force fields provide only an approximate representation of these molecules owing to their failure to consider the quadrupole moment arising from the π electrons. In this paper the structure of liquid benzene, the prototypical aromatic system, is investigated using a novel approach to Monte Carlo simulation, parametrized against experimental thermodynamic data, which incorporates an explicit representation of the aromatic π electrons. In contrast to previous simulations of liquid benzene it is found that a perpendicular arrangement of benzene molecules is preferred to a parallel arrangement. This result is in good agreement with experimental data.
    Citation
    Baker, C.M. and Grant, G.H. (2006) 'The Structure of Liquid Benzene', Journal of Chemical Theory and Computation, 2(4),pp.947-955
    Publisher
    American Chemical Society
    Journal
    Journal of Chemical Theory and Computation
    URI
    http://hdl.handle.net/10547/294686
    DOI
    10.1021/ct060024h
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/ct060024h
    Type
    Article
    Language
    en
    ISSN
    1549-9618
    1549-9626
    ae974a485f413a2113503eed53cd6c53
    10.1021/ct060024h
    Scopus Count
    Collections
    Cell and Cryobiology Research Group

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