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Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3 … Br-Y (Y=H, CCH, CN, NC)
Yan-zhi Li*,Kun Yuan,Ling-ling Lv,Yuan-cheng Zhu,Hui-an Tang,Guo-fang Zuo,Zhi-feng Li
Author NameAffiliationE-mail
Yan-zhi Li* College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China; Key Laboratory for New Molecule Materials Design and Function of Gansu Education Department, Tianshui 741001, China lyanzhi003@163.com 
Kun Yuan College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China; Key Laboratory for New Molecule Materials Design and Function of Gansu Education Department, Tianshui 741001, China  
Ling-ling Lv College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China  
Yuan-cheng Zhu College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China; Key Laboratory for New Molecule Materials Design and Function of Gansu Education Department, Tianshui 741001, China  
Hui-an Tang College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China; Key Laboratory for New Molecule Materials Design and Function of Gansu Education Department, Tianshui 741001, China  
Guo-fang Zuo College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China; Key Laboratory for New Molecule Materials Design and Function of Gansu Education Department, Tianshui 741001, China  
Zhi-feng Li College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China; Key Laboratory for New Molecule Materials Design and Function of Gansu Education Department, Tianshui 741001, China  
Abstract:
Inverse halogen bonds interactions involving Br in the electronic deficiency sys-tems 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 com-plexes are 218.87, 219.48, 159.18, and 143.05 kJ/mol (MP2/6-311++G(d, p)), re-spectively. The relative stabilities of the four complexes increased in the order:CH3…BrCN3…BrNC3…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 CH3. 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.
Key words:  CH3, Electronic deficiency system, Inverse halogen bond, Electron density topological property
FundProject:
CH3 … Br-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
刘艳芝*,袁焜,吕玲玲,朱元成,唐慧安,左国防,李志锋
摘要:
采用B3LYP/6-311++G(d,p)和MP2/6-311++G(d,p)理论方法研究了CH3…Br-Y(Y=H, CCH, CN, NC) 缺电子体系中Br参与的反向卤键(IXB)结构. 四个IXB复合物中,MP2/6-311++G(d,p)水平上考虑了基组叠加误差的分子间相互作用能分别为218.87, 219.48, 159.18和143.05 kJ/mol,相对稳定性的递增顺序CH3…BrCN
关键词:  甲基正离子,缺电子体系,反向卤键,电子密度拓扑性质
DOI:10.1088/1674-0068/24/03/284-294
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