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Non-additivity of Methyl Group in the Single-electron Lithium Bond of H3C…… Li-H Complex
Zhi-feng Li*,Xiao-ning Shi,Yan-zhi Liu,Hui-an Tang,Jun-yan Zhang*
Author NameAffiliationE-mail
Zhi-feng Li* College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, China zflitsnu@163.com 
Xiao-ning Shi College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, China  
Yan-zhi Liu College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, China  
Hui-an Tang College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, China  
Jun-yan Zhang* Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China zflitsnu@163.com 
Abstract:
The non-additivity of the methyl groups in the single-electron lithium bond was investigated using ab initio calculations at the B3LYP/6-311++G** and UMP2/6-311++G** levels.The strength of the interaction in the H3C…… LiH, H3CH2C……LiH, (H3C)2HC…… LiH, and (H3C)3C…… LiH complexes was analyzed in term of the geometries, energies, frequency shifts,stabilization energies, charges, and topological parameters. It is shown that (H3C)3C radical with LiH forms the strongest single-electron lithium bond, followed by (H3C)2HC radical,then H3CH2C radical, and H3C radical forms the weakest single-electron lithium bond. A positive non-additivity is present among methyl groups. Natural bond orbital and atoms in molecules analyses were used to estimate such conclusions. Furthermore, there are few linear/nonlinear relationships in the system and the interaction mode of single-electron Li-bond is different from the single-electron H-bond and single-electron halogen bond.
Key words:  Single-electron lithium bond, Single-electron hydrogen bond, Single-electron halogen bond, MP2, Natural bond orbital, Atoms in molecules
FundProject:
Non-additivity of Methyl Group in the Single-electron Lithium Bond of H3C…… Li-H Complex
李志锋*,施小宁,刘岩芝,唐慧安,张俊彦*
摘要:
在B3LYP/6-311++G**及UMP2/6-311++G**水平上对单电子锂键复合物H3C……Li-H的甲基非加和性进行了理论研究. 通过对复合物构型、能量、电荷转移及拓扑参数进行分析的基础上,讨论H3C……LiH、H3CH2C……LiH、(H3C)2HC……LiH及(H3C)3C……LiH的作用强度. 结果表明,(H3C)3C自由基与LiH间形成的单电子锂键复合物的强度最强,其次为(H3C)2HC和H3CH2C,而H3C自由基与LiH间形成的复合物的强度最弱,甲基非加和性使得体系的作用强度增强,这
关键词:  单电子锂键,单电子氢键,单电子卤键,MP2,自然键轨道,分子中的原子理论
DOI:10.1088/1674-0068/22/03/303-309
分类号: