On the Cooperativity of Cation−π and Hydrogen Bonding Interactions

@article{citeulike:2960318, abstract = {Abstract: Quantum chemical calculations are performed to gauge the effect of cation\`{A} 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 cation\`{A} and hydrogen bonding interactions. Cooperativity is quantified and the computed positive cooperativity between cation\`{A} and hydrogen bonding interactions is rationalized through reduced variational space (RVS) and charge analyses.}, address = {Molecular Modeling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500 007, AP, India, and Department Chemie and Biochemie, LMU Munchen, Butenandtstrasse 5-13, D-81377 Munchen, Germany}, author = {Vijay, Dolly and Zipse, Hendrik and Sastry, Narahari G. }, citeulike-article-id = {2960318}, doi = {http://dx.doi.org/10.1021/jp804219e}, journal = {J. Phys. Chem. B}, keywords = {bond, cation, cooperative, hydrogen, pi, vijay08pdf}, month = {July}, posted-at = {2008-07-03 19:48:32}, priority = {2}, title = {On the Cooperativity of Cation\&\#x2212;\&\#x3c0; and Hydrogen Bonding Interactions}, url = {http://dx.doi.org/10.1021/jp804219e}, year = {2008} }

TY - JOUR ID - citeulike:2960318 L3 - citeulike-article-id:2960318 TI - On the Cooperativity of Cation−π and Hydrogen Bonding Interactions JF - J. Phys. Chem. B AD - Molecular Modeling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500 007, AP, India, and Department Chemie and Biochemie, LMU Munchen, Butenandtstrasse 5-13, D-81377 Munchen, Germany N2 - 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. KW - bond KW - cation KW - cooperative KW - hydrogen KW - pi KW - vijay08pdf AU - Vijay, Dolly AU - Zipse, Hendrik AU - Sastry, Narahari PY - 2008/07/03/ UR - http://dx.doi.org/10.1021/jp804219e ER -