First Principles Investigations on the Supramolecular Structure of 1,5-Diaminotetrazole

He Lin; Shun Guan Zhu; Lin Zhang; Xin Hua Peng; Hong Zhen Li

doi:10.4028/www.scientific.net/AMR.554-556.65

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 554-556First Principles Investigations on the...

First Principles Investigations on the Supramolecular Structure of 1,5-Diaminotetrazole

Abstract:

The supramolecular structure of 1,5-diaminotetrazole was investigated by first principles calculations, based on the plane-wave psedopotential method. The exchange-correlations potential was performed with the Perdew-Burke-Ernzerhof (PBE) functional of generalized gradient approximation (GGA). The Muliken population, total electron density and electron density difference were calculated. As a result, there are strong intramolecular and intermolecular hydrogen bonds among 1,5-diaminotetrazole molecules. The mainly reason for the formation of supramolecular structure of 1,5-diaminotetrazole is that the intermolecular hydrogen bonds of N(5)－H(5B)…N(4) and N(6)－H(6)…N(2).Moreover, chemical bond analysis showed that there are strong non-bond actions and the N(1)－N(5) bond seriously distorted was observed. The performance of 1,5-diaminotetrazole is quite related with the supramolecular structure.

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Periodical:

Advanced Materials Research (Volumes 554-556)

Pages:

65-69

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.554-556.65

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Online since:

July 2012

Authors:

He Lin*, Shun Guan Zhu, Lin Zhang, Xin Hua Peng, Hong Zhen Li

Keywords:

1,5-Diaminotetrazole, Electron Structure, First-Principle, Supramolecular

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