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Modeling aromatic liquids: toluene, phenol, and pyridine

Research Output: Contribution to journal Article Peer-review

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.

Publication Information

Output type

Research Output: Contribution to journal Article Peer-review

Original language

English

Journal (Volume, Issue Number)

Journal of Chemical Theory and Computation

Publication milestones

  • Published - 01/01/2007

Publication status

Published - 01/01/2007

ISSN

1549-9618

External Publication IDs

  • handle.net: 10547/294847
  • Scopus: 36148936717

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