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Abstract
In the present study, a theoretical study of 1,1-diaminohexaazidocyclotetraphophazene (DAHA) and its isomers has been performed, using quantum computational density functional theory (B3LYP and B3PW91 methods) with 6-31G* and 6-31G** basis sets implemented in Gaussian 03 program suite. Molecular structure and bonding, vibrational frequencies, Milliken population analysis, and natural bond orbit (NBO) have been studied. The heats of formation from atomization energies have also been calculated based on the optimized geometry. The obtained heats of formation data are compared with their homologous cyclophosphazene in order to demonstrate the accuracy of the methods, which indicate that the studied compounds might be potentially used as high energetic materials. In addition, the relative stability of five isomers have been deduced based on the total energy and the gap of frontier orbital energies.
Highlights
Research involving the search for and synthesis of new high energy (HE) compounds is an ongoing quest
Density functional theory (DFT) B3LYP and B3PW91 methods have been used with a variety of basis sets using Gaussian 03 program suite [13]
The natural bond orbit (NBO) analysis [15] was calculated at the B3LYP/6-31G** level to help us understand the interactions between the different orbits
Summary
Research involving the search for and synthesis of new high energy (HE) compounds is an ongoing quest. Sci. 2009, 10 molecules that are unstable with respect to their combustion products, and the inclusion of various phosphazene ring containing functional groups, such as azido, nitro and amino groups Based on these traits, a phosphazene ring containing amino and azido groups would be a kind of possible high-energy compound. Chaplin et al [8] revisited the electronic structures of a series of phosphazene compounds and reported the natural bond orbital and topological electron density analyses They investigated the substituent effects on the P-N bond and the aromaticity of these N-P compounds. As a part of a series of research works on high-energy-density compounds derived from cyclophosphazene, we have performed theoretical studies on the five isomers diaminohexaazidocyclotetraphosphazene (i.e., 1,1-diamino-3,3,5,5,7,7hexa-azido-cyclotetraphosphazene (I), trans-1,5-diamino-1,3,3,5,7,7-hexaazidocyclotetraphosphazene (II), cis-1,5-diamino-1,3,3,5,7,7-hexaazidocyclotetraphosphazene (III), trans-1,3-diamino-1,3,5,5,7,7hexa-azidocyclotetraphosphazene (IV). Density functional theory (DFT) B3LYP and B3PW91 methods have been used with a variety of basis sets using Gaussian 03 program suite [13]
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