期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 718, 期 1-3, 页码 9-15出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2004.10.053
关键词
chiral discrimination; lactic acid; Water : Hydrogen bonding complexes
In this work, we report a theoretical study on the discrimination of different chiral forms of hydrogen bonding complexes of lactic acid and hydrogen peroxide. Four complexes formed between two isolate chiral hydrogen peroxide (M and P) and two chiral lactic acid (R and S) molecules have been investigated by using DFT and MP2 theory at different basis set levels. All of them are cyclic double-hydrogen bonded structures. The optimized geometric parameters, interaction energies and chirodiastatic energy for various isomers at different levels are estimated. The infrared spectrum frequencies and IR intensities are reported, too. We found that the optical activity has no direct correction with the infrared spectrum. (c) 2004 Elsevier B.V. All rights reserved.
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