Conformational stability, spectral analysis (infrared, Raman and NMR) and DFT calculations of 2-Amino-5-(ethylthio)-1,3,4-thiadiazole

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• 作者：Tarek A. Mohamed^a ; ^{tarek_ama@hotmail.com} ; ^{tarek_ama@azhar.edu.eg} ; Ahmed E. Hassan^a ; ¹ ; Ibrahim A. Shaaban^a ; Ahmed M. Abuelela^a ; Wajdi M. Zoghaib^b
• 关键词：2-Amino-5-(ethylthio)-1 ; 3 ; 4-thiadiazole ; DFT calculations ; Infrared ; Raman and NMR spectra ; Vibrational assignment
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：434-441
• 全文大小：905 K
• 卷排序：1130

文摘

Infrared, Raman and NMR spectra of 2-Amino-5-(ethylthio)-1,3,4-thiadiazole have been recorded. Conformational analysis favor conformer 5 in harmony with DFT computational data. Vibrational interpretations found in good agreements with the calculated wavenumbers. Barriers to internal rotations have been estimated.