二聚体C2H4-nFn···LiH (n=0, 1, 2)中π锂键的性质和弱方向性

doi:10.3866/PKU.WHXB201208291

Abstract

Abstract:

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.

Key words: π-Lithium bond, π-Hydrogen bond, Weak interaction, Second-order Mø, ller-Plesset perturbation theory, Substituent effect

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 Phys. -Chim. Sin. 2012, 28(12), 2817-2823. doi: 10.3866/PKU.WHXB201208291

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

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Properties and Weak Directionality of the π-Lithium Bond in C2H4-nFn···LiH (n =0, 1, 2) Dimers

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