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- W2029184477 abstract "Geometries and interaction energies of benzene complexes with pyridine, pyridinium, N-methylpyridinium were studied by ab initio molecular orbital calculations. Estimated CCSD(T) interaction energies of the complexes at the basis set limit were −3.04, −14.77, and −9.36 kcal/mol, respectively. The interactions in the pyridinium and N-methylpyridinium complexes should be categorized into a cation/π interaction, because the electrostatic and induction interactions greatly contribute to the attraction. On the other hand, the interaction in the pyridine complex is a π/π interaction. The dispersion interaction is mainly responsible for the attraction in the benzene−pyridine complex. Short-range interactions including charge-transfer interactions are not important for the attraction in the three complexes. The most stable pyridinium complex has a T-shaped structure, in which the N−H bond points toward the benzene, while the N-methylpyridinium complex prefers a slipped-parallel structure. The benzene−pyridine complex has two nearly isoenergetic (Slipped-parallel and T-shaped) structures." @default.
- W2029184477 created "2016-06-24" @default.
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- W2029184477 date "2007-06-14" @default.
- W2029184477 modified "2023-10-03" @default.
- W2029184477 title "Origin of Attraction, Magnitude, and Directionality of Interactions in Benzene Complexes with Pyridinium Cations" @default.
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- W2029184477 doi "https://doi.org/10.1021/ja071372b" @default.
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