2.50
Hdl Handle:
http://hdl.handle.net/10547/294686
Title:
The structure of liquid benzene
Authors:
Baker, Christopher M.; Grant, Guy H.
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
Issue Date:
2006
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
Appears in Collections:
Cell and Cryobiology Research Group

Full metadata record

DC FieldValue Language
dc.contributor.authorBaker, Christopher M.en_GB
dc.contributor.authorGrant, Guy H.en_GB
dc.date.accessioned2013-06-26T14:55:08Z-
dc.date.available2013-06-26T14:55:08Z-
dc.date.issued2006-
dc.identifier.citationBaker, C.M. and Grant, G.H. (2006) 'The Structure of Liquid Benzene', Journal of Chemical Theory and Computation, 2(4),pp.947-955en_GB
dc.identifier.issn1549-9618-
dc.identifier.issn1549-9626-
dc.identifier.doi10.1021/ct060024h-
dc.identifier.urihttp://hdl.handle.net/10547/294686-
dc.description.abstractThe 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.en_GB
dc.language.isoenen
dc.publisherAmerican Chemical Societyen_GB
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/ct060024hen_GB
dc.rightsArchived with thanks to Journal of Chemical Theory and Computationen_GB
dc.titleThe structure of liquid benzeneen
dc.typeArticleen
dc.identifier.journalJournal of Chemical Theory and Computationen_GB
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