A. Jumabaev, A. Absanov, H. Hushvaktov, L.A. Bulavin
{"title":"Intermolecular Interactions in Liquid Propionic Acid and Its Solutions: Raman and DFT Study","authors":"A. Jumabaev, A. Absanov, H. Hushvaktov, L.A. Bulavin","doi":"10.15407/ujpe68.11.750","DOIUrl":null,"url":null,"abstract":"The mechanism of molecular complex formation in liquid propionic acid and its solutions is investigated. The anisotropic component of the Raman band of the C=O stretching vibration of pure propionic acid consists of three bands with maxima at 1661, 1700, and 1753 cm−1. The effect of varying the concentrations of solvents such as CCl4, acetonitrile, and water on this vibration mode is studied. The mechanism of formation of molecular complexes in solutions is determined using DFT calculations at the B3LYP/6-311++G(d,p) level of theory. The AIM, RDG, and NCI topological analyses are also performed to investigate the intermolecular interactions in the complexes.","PeriodicalId":23400,"journal":{"name":"Ukrainian Journal of Physics","volume":"50 ","pages":""},"PeriodicalIF":0.6000,"publicationDate":"2023-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Ukrainian Journal of Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15407/ujpe68.11.750","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The mechanism of molecular complex formation in liquid propionic acid and its solutions is investigated. The anisotropic component of the Raman band of the C=O stretching vibration of pure propionic acid consists of three bands with maxima at 1661, 1700, and 1753 cm−1. The effect of varying the concentrations of solvents such as CCl4, acetonitrile, and water on this vibration mode is studied. The mechanism of formation of molecular complexes in solutions is determined using DFT calculations at the B3LYP/6-311++G(d,p) level of theory. The AIM, RDG, and NCI topological analyses are also performed to investigate the intermolecular interactions in the complexes.
期刊介绍：
Ukrainian Journal of Physics is the general physics edition of the Department of Physics and Astronomy of the National Academy of Sciences of Ukraine. The journal publishes original papers and reviews in the fields of experimental and theoretical physics.
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