Understanding the conformational changes and molecular structure of furoyl thioureas upon substitution

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• 作者：Raú ; l Ramos Cairo^a ; Ana Marí ; a Plutí ; n Stevens^a ; ^{anap@quimica.uh.cu} ; Tamires Donizeth de Oliveira^b ; Alzir A. Batista^b ; Eduardo E. Castellano^c ; Julio Duque^d ; Delia B. Soria^e ; Adolfo C. Fantoni^f ; Rodrigo S. Corrê ; a^g ; Mauricio F. Erben^e ; ^{erben@quimica.unlp.edu.ar}
• 关键词：Thiourea derivatives ; Molecular conformation ; Single crystal structure determination ; Vibrational spectroscopy ; Hirshfeld surface analysis ; Topological study
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：176
• 期：Complete
• 页码：8-17
• 全文大小：1774 K
• 卷排序：176

文摘

Crystal structures and vibrational properties of furoyl thioureas were determined. The mutual orientation of CO and CS double bonds depends on the degree of substitution. Planar structure is favored for the unsubstituted species. The relevance of NH ⋯ OC intramolecular hydrogen bonds is highlighted. Topological and Hirshfeld surfaces analyses characterize the intramolecular NH ⋯ SC hydrogen bond.