Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3＋… Br-Y （Y--H, CCH, CN, NC）  

CH3Br—Y（Y=H，CCH，CN，NC）缺电子体系中Br原子参与的反向卤键相互作用

作　　者：刘艳芝[1,2] 袁煜[1,2] 吕玲玲[1] 朱元成[1,2] 唐慧安[1,2] 左国防[1,2] 李志锋[1,2] 

机构地区：[1]天水师范学院生命科学与化学学院,天水741001 [2]甘肃高校新型分子材料设计与功能省级重点实验室,天水741001

出　　处：《Chinese Journal of Chemical Physics》2011年第3期284-294,I0003,共12页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.51063006 and No.50975273） and the ＂QingLan＂ Talent Engineering Funds of Tianshui Normal University.

摘　　要：Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3＋...Br-Y （Y=H, CCH, CN, NC） have been investigated by B3LYP/6- 311＋＋G（d, p） and MP2/6-311＋＋G（d, p） methods. The calculated interaction energies with basis set super-position error correction of the four IXBs complexes are 218.87, 219.48, 159.18, and 143.05kJ/mol （MP2/6-311＋＋G（d, p））, respectively. The relative stabilities of the four complexes increased in the order： CH3＋ … BrCN〈CH3＋…- BrNC〈CH3＋… BrH≈CH3＋ …BrCCH. Natural bond orbital theory analysis and the chemical shifts calculation of the related atoms revealed that the charges flow from Br-Y to CH3e. Here, the Br of Br-Y acts as both a halogen bond donor and an electron donor. Therefore, compared with conventional halogen bonds, the IXBs complexes formed between Br-Y and CH3＋. Atoms-in-molecules theory has been used to investigate the topological properties of the critical points of the four IXBs structures which have more covalent content.

关 键 词：CH3＋ Electronic deficiency system Inverse halogen bond Electron density topological property 

分 类 号：O[理学]