乳酸芳基衍生物缔合的理论研究

IF 0.4 Q4 MULTIDISCIPLINARY SCIENCES Uchenye Zapiski Kazanskogo Universiteta. Seriya Estestvennye Nauki Pub Date : 2023-01-01 DOI:10.26907/2542-064x.2023.1.49-57

D. Gerasimova, L. V. Frantsuzova, R. Fayzullin, O. Lodochnikova

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引用次数: 0

摘要

对苯基与邻位取代芳基乳酸衍生物的缔合进行了理论研究。计算了气相氢键结合物的两种变体:非经典的，实际存在于晶体中的，和模拟的经典二聚体。证明了经典二聚体的能量优势和羰基氧原子上非对映异构电子孤对的不等效性。

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Theoretical Study of the Association of Aryl Derivatives of Lactic Acid

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.

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