5-亚硝基四唑的一些互变异构体- DFT研究

Earthline Journal of Chemical Sciences Pub Date : 2022-08-22 DOI:10.34198/ejcs.8222.241255

L. Türker

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引用次数: 0

摘要

四氮唑类化合物具有高氮含量、热稳定性和动力学稳定性，通常是理想的含能材料。在本研究中，在密度泛函理论的约束下，在B3LYP/6-31++G水平上研究了5-亚硝基四唑的各种质子互变异构体，包括1,3型和其他类型(d,p)。收集和讨论了一些结构、光谱、物理化学和量子化学数据。

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Some Tautomers of 5-Nitriminotetrazole - A DFT Study

Tetrazole compounds having high-nitrogen content, thermal and kinetic stability are usually desired energetic materials. In the present study, various proton tautomers of 5-nitriminotetrazole, including 1,3-types and others, have been investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Some structural, spectral, physico chemical and quantum chemical data have been collected and discussed.

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Earthline Journal of Chemical Sciences

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