标题：A theoretical study on the halogen bonding interactions of C 6F5I with a series of group 10 metal monohalides
作者：Cheng, N.;Liu, Y.;Zhang, C.;Liu, C.
作者机构：[Cheng, N] Key Laboratory of Theoretical and Computational Chemistry in Universities of Shandong, School of Chemistry and Chemical Engineering, Shando 更多
通讯作者地址：[Liu, YJ]Shandong Univ, Key Lab Theoret & Computat Chem Univ Shandong, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China.
来源：Journal of molecular modeling
关键词：DFT;Halogen bonds;Iodoperfluoroarenes;Metal halide;NBO
摘要：The halogen bonding interactions between C_6F_5I and a series of transition metal monohalides trans-[M(X)(2-C_5NF _4)-(PR_3)_2] (M = Ni, Pd, Pt; X = F, Cl, Br; R = Me, Cy) have been studied with quantum chemical calculations. Optimized geometries of the halogen bonding complexes indicate that angles C _1-I···X are basically linear (178-180) and angles I···X-M mainly range from 90 to 150. The strength of these metal-influenced halogen bonds alters with different metal centers, metal-bound halogen atoms and the substitutes on phosphine ligands. Electrostatic potential and natural bond orbital analysis show that both of the electrostatic and orbital interactions make a contribution to the formation of halogen bonds, while the electrostatic term plays a dominant role. AIM analysis suggests that, for trans-[M(F)(2-C_5NF_4)-(PR _3)_2] (M = Ni, Pd, Pt) monomers, the formed halogen bonding complexes are stabilized by local concentration of the charge of intermediate character, while for the metal monomers containing chlorine and bromine, a typical closed-shell interaction exist. These results prove that the structures and geometries of these halogen bonding complexes can be tuned by changing the halogen atoms and metal centers, which may provide useful information for the design and synthesis of new functional materials. [Figure not available: see fulltext.]