{"title":"Vibrational Spectra of 2-(2'-Pyridyl)imidazole in a Solid and Solutions: Experiment and Quantum-Chemistry Calculations","authors":"V. M. Senyavin, G. M. Kuramshina","doi":"10.3103/S0027131424700482","DOIUrl":null,"url":null,"abstract":"<p>FT-infrared and Raman spectra of 2-(2'-pyridyl)imidazole (2PI) in the solid state, as well as FTIR solutions spectra in carbon tetrachloride and dichloromethane, are investigated. Quantum-chemical calculations of the 2PI molecule and some of its clusters are fulfilled within several theory levels. Based on the joint analysis of the experimental and simulated data, the spectra are interpreted, taking into consideration the possibility of the formation of intermolecular hydrogen bonds.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 1","pages":"14 - 19"},"PeriodicalIF":0.5000,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Moscow University Chemistry Bulletin","FirstCategoryId":"1085","ListUrlMain":"https://link.springer.com/article/10.3103/S0027131424700482","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
FT-infrared and Raman spectra of 2-(2'-pyridyl)imidazole (2PI) in the solid state, as well as FTIR solutions spectra in carbon tetrachloride and dichloromethane, are investigated. Quantum-chemical calculations of the 2PI molecule and some of its clusters are fulfilled within several theory levels. Based on the joint analysis of the experimental and simulated data, the spectra are interpreted, taking into consideration the possibility of the formation of intermolecular hydrogen bonds.
期刊介绍：
Moscow University Chemistry Bulletin is a journal that publishes review articles, original research articles, and short communications on various areas of basic and applied research in chemistry, including medical chemistry and pharmacology.
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