Modeling Interactions with Benzene: Aryl-Aryl, Cation-π, and Chaotrope-π
作者： William L. Jorgensen , Daniel L. Severance , Erin M. Duffy
DOI: 10.1007/978-94-011-1058-7_11
关键词:
摘要: 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 chloroform liquid have also considered as well the urea naphthalene water. Calculations potentials mean force predict complexes to exist each case at contact separations. energetics optimal structures for gas-phase characterized. Differences solution are discussed along general implications host-guest chemistry.
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