Article ID Journal Published Year Pages File Type
9591453 Journal of Molecular Structure: THEOCHEM 2005 7 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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