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 SocietyAdditional Links
http://pubs.acs.org/doi/abs/10.1021/ct600218fType
ArticleLanguage
enISSN
1549-96181549-9626
ae974a485f413a2113503eed53cd6c53
10.1021/ct600218f