Abstract
The association of benzene with itself, urea, guanidinium ion, and tetramethylammonium ion has been studied in water via Monte Carlo statistical mechanics simulations. Benzene dimerization in chloroform and liquid benzene have also been considered as well as the association of urea with naphthalene in water. Calculations of potentials of mean force predict complexes to exist in each case at contact separations. The energetics and optimal structures for the gas-phase complexes have also been characterized. Differences with the solution structures are discussed along with general implications for host-guest chemistry.
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Jorgensen, W.L., Severance, D.L., Duffy, E.M. (1994). Modeling Interactions with Benzene: Aryl-Aryl, Cation-π, and Chaotrope-π. In: Wipff, G. (eds) Computational Approaches in Supramolecular Chemistry. NATO ASI Series, vol 426. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1058-7_11
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DOI: https://doi.org/10.1007/978-94-011-1058-7_11
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