Theoretical Study of the Association of Aryl Derivatives of Lactic Acid
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Published:2023
Issue:1
Volume:165
Page:49-57
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ISSN:2542-064X
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Container-title:Uchenye Zapiski Kazanskogo Universiteta. Seriya Estestvennye Nauki
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language:
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Short-container-title:Uch. Zap. Kazan. Univ. Ser. Estestv. Nauki
Author:
Gerasimova D.P., ,Frantsuzova L.V.,Fayzullin R.R.,Lodochnikova O.A., , ,
Abstract
A theoretical study of the association of phenyl and ortho-substituted aryl derivatives of lactic acid was carried out. Two variants of hydrogen-bonded associates in the gas phase were calculated: non-classical, actually found in the crystals, and simulated classical dimers. The energy advantage of classical dimers and the non-equivalence of diastereotopic electron lone pairs at the carbonyl oxygen atom were shown.
Publisher
Kazan Federal University
Subject
General Earth and Planetary Sciences,General Agricultural and Biological Sciences,General Biochemistry, Genetics and Molecular Biology,General Chemistry