Citation: WANG Shu-Jian, LI Ying, WU Di. Properties and Weak Directionality of the π-Lithium Bond in C₂H_4-nF_n···LiH (n =0, 1, 2) Dimers[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201208291 shu

Properties and Weak Directionality of the π-Lithium Bond in C₂H_4-nF_n···LiH (n =0, 1, 2) Dimers

1.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

Received Date: 5 July 2012
Available Online: 29 August 2012
Fund Project: 国家自然科学基金(21173095)资助项目 (21173095)

Using the second-order Møller-Plesset perturbation method, the structures and π-lithium bonding properties of C₂H_4-nF_n···LiH (n=0, 1, 2) dimers were analyzed. The results showed that F substitution led to π electron cloud deformation in the ethylene molecule, and subsequent changes (deviation, elongation, and bend) in the π-lithium bonds in C₂H_4-nF_n···LiH. In contrast to the π-hydrogen bonds in the C₂H_4-nF_n···LiH (n=0, 1, 2) systems, the π-lithium bonds in the C₂H_4-nF_n···LiH dimers were obviously bent because of secondary hydrogen bond interactions, and they exhibited weak directivity. For the four C₂H_4-nF_n···LiH dimers, the strength of the interaction was 33.85 kJ·mol^-1 (C₂H₄-LiH)>27.32 kJ·mol^-1 (C₂H₃F-LiH)>21.34 kJ·mol^-1 (cis-C₂H₂F₂-LiH)>20.25 kJ·mol^-1 (g-C₂H₂F₂-LiH) at the CCSD(T)/6-311++G(3df, 3pd) level. This indicates that the F substituent effect decreases the strength of the interaction between ethylene and LiH molecules.
- π-Lithium bond,
- π-Hydrogen bond,
- Weak interaction,
- Second-order Mø,
- ller-Plesset perturbation theory
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通讯作者: 陈斌, bchen63@163.com

Properties and Weak Directionality of the π-Lithium Bond in C₂H_4-nF_n···LiH (n =0, 1, 2) Dimers