D. Gerasimova, L. V. Frantsuzova, R. Fayzullin, O. Lodochnikova
{"title":"Theoretical Study of the Association of Aryl Derivatives of Lactic Acid","authors":"D. Gerasimova, L. V. Frantsuzova, R. Fayzullin, O. Lodochnikova","doi":"10.26907/2542-064x.2023.1.49-57","DOIUrl":null,"url":null,"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.","PeriodicalId":23418,"journal":{"name":"Uchenye Zapiski Kazanskogo Universiteta. Seriya Estestvennye Nauki","volume":null,"pages":null},"PeriodicalIF":0.4000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Uchenye Zapiski Kazanskogo Universiteta. Seriya Estestvennye Nauki","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.26907/2542-064x.2023.1.49-57","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
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.
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