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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study of chiral discrimination in the hydrogen bonding complexes of lactic acid and hydrogen peroxide
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 1–3, 31 March 2005, Pages 9-15
نویسندگان
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