title: On the cooperativity of cation-pi and hydrogen bonding interactions.
abstract: Quantum chemical calculations are performed to gauge the effect of cation-pi and hydrogen bonding interactions on each other. M-phenol-acceptor (M = Li (+) and Mg (2+); acceptor = H(2)O, HCOOH, HCN, CH(3)OH, HCONH(2) and NH(3)) is taken as a model ternary system that exhibits the cation-pi and hydrogen bonding interactions. Cooperativity is quantified and the computed positive cooperativity between cation-pi and hydrogen bonding interactions is rationalized through reduced variational space (RVS) and charge analyses.
authors.forename: Dolly
authors.initials: D
authors.lastname: Vijay
authors.forename: Hendrik
authors.initials: H
authors.lastname: Zipse
authors.forename: G Narahari
authors.initials: GN
authors.lastname: Sastry