title: Interplay between halogen bond and lithium bond in MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: the enhancement of halogen bond by a lithium bond.
abstract: Quantum chemical calculations have been performed to study the complex of MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I). The aim is to study the cooperative effect between halogen bond and lithium bond. The alkali metal has an enhancing effect on the lithium bond, making it increased by 77 and 94% for the Li and Na, respectively. There is the cooperativity between the lithium bond and halogen bond. The former has a larger enhancing effect on the latter, being in a range of 11.7-29.4%. The effect of cooperativity on the halogen bond is dependent on the type of metal and halogen atoms. The enhancing mechanism has been analyzed in views with the orbital interaction, charge transfer, dipole moment, polarizability, atom charges, and electrostatic potentials. The results show that the electrostatic interaction plays an important role in the enhancement of halogen bond.
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People's Republic of China. liqingzhong1990@sina.com
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Li
authors.forename: Ran
authors.initials: R
authors.lastname: Li
authors.forename: Zhenbo
authors.initials: Z
authors.lastname: Liu
authors.forename: Wenzuo
authors.initials: W
authors.lastname: Li
authors.forename: Jianbo
authors.initials: J
authors.lastname: Cheng
mesh_terms: D006219:Halogens / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D008672:Metals, Alkali; D008956:Models, Chemical; D011789:Quantum Theory; D055672:Static Electricity
chemical_list: D006219:Halogens; D008672:Metals, Alkali; D008094:Lithium