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On the Cooperativity of Cation−π and Hydrogen Bonding Interactions

by: Dolly Vijay, Hendrik Zipse, Narahari G. Sastry
J. Phys. Chem. B (3 July 2008)

X Abstract

Abstract: Quantum chemical calculations are performed to gauge the effect of cationÀ and hydrogen bonding interactions on each other. Mphenolacceptor (M = Li+ and Mg2+; acceptor = H2O, HCOOH, HCN, CH3OH, HCONH2 and NH3) is taken as a model ternary system that exhibits the cationÀ and hydrogen bonding interactions. Cooperativity is quantified and the computed positive cooperativity between cationÀ and hydrogen bonding interactions is rationalized through reduced variational space (RVS) and charge analyses.

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DOI, American Chem. Soc. Publications

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2008-07-03 User paulschlesinger
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