Theoretical Study for High-Energy-Density Compounds Derived from Cyclophosphazene. IV. DFT Studies on 1,1-Diamino-3,3,5,5,7,7-hexaazidocyclotetraphosphazene and Its Isomers

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.

Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells

“…We confirm that the strong electron-donating group promoted the natural charge separation between donor and acceptor groups in our D–π–A dyes, and the ICT ability was sensitive to the conformational change in the π-spacer. To describe the amount of charge separation between the donor and the acceptor groups, second-order perturbation theory (SOPT) analysis was also performed within the NBO basis represented in Table S1 (Supplementary Materials) [35]. It is shown that, with increasing the donor strength, the conjugative interaction energy ( ∆E 2 ) also increased from DAC1 to DAC4.…”