O. V. Zvereva, T. S. Rizbaeva, M. A. Shmelev, E. N. Zorina-Tikhonova, J. K. Voronina, I. L. Eremenko
{"title":"Experimental and Theoretical Study of the Structure of 3-Arylidene-1-Pyrrolinium Salts","authors":"O. V. Zvereva, T. S. Rizbaeva, M. A. Shmelev, E. N. Zorina-Tikhonova, J. K. Voronina, I. L. Eremenko","doi":"10.1134/s0022476624070151","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Molecular, crystal, and electronic structures of a series of 3-arylidene-1-pyrrolinium salts are studied. Trifluoroacetates and nitrates of a number of arylidene pyrrolines containing various substituents in the <i>para-</i>position of the arylidene fragment are analyzed. It is shown that the organic cations have a virtually planar molecular structure that is quite easily distorted due to the mobility of the C–C single bond. Varying the substituent in the arylidene pyrroline structure affects insignificantly the geometric and electronic characteristics of the studied compounds. The nature of the anion has almost no effect on the molecular and electronic structure. In all cases, the crystal packing of the studied compounds is mainly due to the hydrogen bonds and non-covalent interactions involving the π-system and the presence of halogen atoms.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0022476624070151","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
Abstract
Molecular, crystal, and electronic structures of a series of 3-arylidene-1-pyrrolinium salts are studied. Trifluoroacetates and nitrates of a number of arylidene pyrrolines containing various substituents in the para-position of the arylidene fragment are analyzed. It is shown that the organic cations have a virtually planar molecular structure that is quite easily distorted due to the mobility of the C–C single bond. Varying the substituent in the arylidene pyrroline structure affects insignificantly the geometric and electronic characteristics of the studied compounds. The nature of the anion has almost no effect on the molecular and electronic structure. In all cases, the crystal packing of the studied compounds is mainly due to the hydrogen bonds and non-covalent interactions involving the π-system and the presence of halogen atoms.
期刊介绍：
Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.
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