title: Insight into the lithium/hydrogen bonding in (CH2)2X...LiY/HY (X: C=CH2, O, S; Y=F, Cl, Br) complexes.
abstract: The nature of the lithium/hydrogen bonding between (CH(2))(2)X(X: C=CH(2), O, S) and LiY/HY(Y=F, Cl, Br) have been theoretically investigated at MP2/6-311++G (d, p) level, using Bader's "atoms in molecules (AIM)" theory and Weinhold's "natural bond orbital (NBO)" methodology. The molecule formation density differences (MFDD) of the titled complexes are analyzed. Two kinds of geometries of the lithium/hydrogen bonded complexes are compared. As a whole, the nature of lithium bond and hydrogen bond are different. For the same electron donor and the same acceptor, lithium bond is stronger than hydrogen bond. For the same electron acceptor and different kind of donors, the interaction energies follows the n-type> π-type > pseudo-π-type order. For the same (CH(2))(2)X, the interaction energy increases in the sequence of Y=F, Cl and Br for lithium bond systems while it decreases for hydrogen bond systems. Electron transfer plays an important role in the formation of lithium bond systems while it is less important in the hydrogen bond systems.
authors.affiliation: Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, China.
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Li
authors.forename: Yanli
authors.initials: Y
authors.lastname: Zeng
authors.forename: Xueying
authors.initials: X
authors.lastname: Zhang
authors.forename: Shijun
authors.initials: S
authors.lastname: Zheng
authors.forename: Lingpeng
authors.initials: L
authors.lastname: Meng
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D006860:Hydrogen Bonding; D008094:Lithium / Q000737:chemistry*; D018020:Lithium Compounds / Q000737:chemistry*; D008956:Models, Chemical; D055672:Static Electricity
chemical_list: D018020:Lithium Compounds; D008094:Lithium