کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591453 | 1507016 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of chiral discrimination in the hydrogen bonding complexes of lactic acid and hydrogen peroxide
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 718, Issues 1â3, 31 March 2005, Pages 9-15
Journal: Journal of Molecular Structure: THEOCHEM - Volume 718, Issues 1â3, 31 March 2005, Pages 9-15
نویسندگان
Xiu-li Dong, Zheng-yu Zhou, Shu-zhen Liu, Xiao-li Gong,