Dynamic ¹H-NMR study of unusually high barrier to rotation about the partial CN double bond in N,N-dimethyl carbamoyl 5-aryloxytetrazoles

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• 作者：Fahimeh Movahedifar^a ; Ali Reza Modarresi-Alam^a ; ^{modaresi@chem.usb.ac.ir} ; Erich Kleinpeter^b ; Uwe Schilde^b
• 关键词：Dynamic 1H-NMR ; Carbamoyl tetrazoles ; Barrier to rotation about CN bond ; π-Stacking ; B3LYP/6-311++G**
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：244-252
• 全文大小：862 K
• 卷排序：1133

文摘

The synthesis and the study of X-ray and dynamic 1H-NMR of new N,N-dimethyl carbamoyl 5-aryloxytetrazoles. The first report of unusually high rotational energy barrier about CN bond in the moiety of urea group. The barrier to rotations were studied by both dynamic 1H-NMR and computation at level of B3LYP/6-311++G**. The first report of unusually low rotational energy barrier about CN bond of OCN (2-tetrazolyl) by B3LYP/6-311++G**.