期刊
JOURNAL OF MOLECULAR MODELING
卷 17, 期 4, 页码 757-767出版社
SPRINGER
DOI: 10.1007/s00894-010-0768-7
关键词
Hydrogen bond; Lithium bond; Topological analysis of electron density; Molecule formation density differences
类别
资金
- National Natural Science Foundation of China [20771033, 20801017, 20973053]
- Natural Science Foundation of Hebei Province [B2008000141, B2008000138]
- Education Department Foundation of Hebei Province [2007123, 2009137, 2009138]
- Foundation of Hebei Normal Univeristy [L2008B06, L2009Y06]
The nature of the lithium/hydrogen bonding between (CH2)(2)X(X: C=CH2, O, S) and LiY/HY(Y=F, Cl, Br) have been theoretically investigated at MP2/6-311++G (d, p) level, using Bader's atoms in molecules (AIM) theory and Weinhold's natural bond orbital (NBO) methodology. The molecule formation density differences (MFDD) of the titled complexes are analyzed. Two kinds of geometries of the lithium/hydrogen bonded complexes are compared. As a whole, the nature of lithium bond and hydrogen bond are different. For the same electron donor and the same acceptor, lithium bond is stronger than hydrogen bond. For the same electron acceptor and different kind of donors, the interaction energies follows the n-type > pi-type > pseudo-pi-type order. For the same (CH2)(2)X, the interaction energy increases in the sequence of Y=F, Cl and Br for lithium bond systems while it decreases for hydrogen bond systems. Electron transfer plays an important role in the formation of lithium bond systems while it is less important in the hydrogen bond systems.
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