2.50
Hdl Handle:
http://hdl.handle.net/10547/294847
Title:
Modeling aromatic liquids: toluene, phenol, and pyridine
Authors:
Baker, Christopher M.; Grant, Guy H.
Abstract:
Aromatic groups are now acknowledged to play an important role in many systems of interest. However, existing molecular mechanics methods provide a poor representation of these groups. In a previous paper, we have shown that the molecular mechanics treatment of benzene can be improved by the incorporation of an explicit representation of the aromatic π electrons. Here, we develop this concept further, developing charge-separation models for toluene, phenol, and pyridine. Monte Carlo simulations are used to parametrize the models, via the reproduction of experimental thermodynamic data, and our models are shown to outperform an existing atom-centered model. The models are then used to make predictions about the structures of the liquids at the molecular level and are tested further through their application to the modeling of gas-phase dimers and cation−π interactions.
Citation:
Baker, C.M. and Grant, G.H. (2007) 'Modeling aromatic liquids:  toluene, phenol, and pyridine', Journal of Chemical Theory and Computation, 3(2),pp.530-548.
Publisher:
American Chemical Society
Journal:
Journal of Chemical Theory and Computation
Issue Date:
2007
URI:
http://hdl.handle.net/10547/294847
DOI:
10.1021/ct600218f
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/ct600218f
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.accessioned2013-06-28T09:48:47Z-
dc.date.available2013-06-28T09:48:47Z-
dc.date.issued2007-
dc.identifier.citationBaker, C.M. and Grant, G.H. (2007) 'Modeling aromatic liquids:  toluene, phenol, and pyridine', Journal of Chemical Theory and Computation, 3(2),pp.530-548.en_GB
dc.identifier.issn1549-9618-
dc.identifier.issn1549-9626-
dc.identifier.doi10.1021/ct600218f-
dc.identifier.urihttp://hdl.handle.net/10547/294847-
dc.description.abstractAromatic groups are now acknowledged to play an important role in many systems of interest. However, existing molecular mechanics methods provide a poor representation of these groups. In a previous paper, we have shown that the molecular mechanics treatment of benzene can be improved by the incorporation of an explicit representation of the aromatic π electrons. Here, we develop this concept further, developing charge-separation models for toluene, phenol, and pyridine. Monte Carlo simulations are used to parametrize the models, via the reproduction of experimental thermodynamic data, and our models are shown to outperform an existing atom-centered model. The models are then used to make predictions about the structures of the liquids at the molecular level and are tested further through their application to the modeling of gas-phase dimers and cation−π interactions.en_GB
dc.language.isoenen
dc.publisherAmerican Chemical Societyen_GB
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/ct600218fen_GB
dc.rightsArchived with thanks to Journal of Chemical Theory and Computationen_GB
dc.titleModeling aromatic liquids: toluene, phenol, and pyridineen
dc.typeArticleen
dc.identifier.journalJournal of Chemical Theory and Computationen_GB
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