The structure and properties of 5,6-dinitro-1H-benzotriazole
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- 作者：Dolores Santa Marí ; aa ; dsanta@ccia.uned.es" class="auth_mail" title="E-mail the corresponding author ; Rosa M. Claramunta ; M. Carmen Torralbab ; ; M. Rosario Torresc ; Ibon Alkortad ; José ; Elguerod
- 关键词：Benzotriazole ; Tautomerism ; Pseudopolymorphism ; X-ray structure ; CPMAS NMR ; GIAO/DFT calculations
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 June 2016
- 年：2016
- 卷：1113
- 期：Complete
- 页码：153-161
- 全文大小：1542 K
文摘
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The tautomerism of 5,6-dinitrobenzotriazole changes between solution and solid-state.
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GIAO/B3LYP/6-311++G(d,p) + PCM calculations are necessary to obtain good chemical shifts.
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Hydrated 5,6-dinitrobenzotriazole affords acceptable calculated solid-state chemical shifts.
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A model for the anhydrous pseudopolymorph was built up using NMR crystallography.