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.