Quantum chemical investigations on the structure–property relationship of aminopolynitrotriazoles

Abstract

Density functional theory (DFT) has been employed to study the geometric and electronic structures, band gap, thermodynamic properties, density, and performance properties of a series of polynitrotriazoles at the B3LYP/aug-cc-pVDZ level. The detonation performances were evaluated by the Kamlet-Jacobs semi-empirical equations based on the calculated densities and heats of reaction. It has been found that the model compounds with the predicted densities of 1.8 g/cm 3 , detonation velocities of 8.8 km/s, and detonation pressures of 35 GPa may be novel potential candidates of high energy density materials. The discrepancies in the performance properties, stabilities or sensitivities among isomers are caused by the relative position of NH 2 and NO 2 groups.

A DFT study on the structure–property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules

“…The structures were optimized at the B3LYP/aug-cc-pVDZ level knowing the method and basis set provide better approximations [28][29][30]. Vibrational frequencies were calculated for the optimized structures to enable us to characterize the nature of stationary points, zero-point energy and thermal correction to enthalpy.…”

“…The nitro or nitroso group(s) and one of the hydrogen atoms of amino group form planar, perpendicular or coplanar to the ring in amino substituted compounds (ANT, ANTO, ANTO, and NATO). The lowest frequencies varying from 5.4960 to 120.6605 cm -1 are for the torsions of NO 2 group [28][29][30]32]. The lowest frequency, total energy, zero-point energy, thermal correction to enthalpy, and frontier molecular orbital energies and their gaps of the designed compounds are presented in Table 1.…”

Interplay of thermochemistry and Structural Chemistry, the Journal (volume 22, 2011, issues 1–3) and the discipline

“…Ravi et al [177] studied geometry, band gap, heat of formation, crystal density, detonation velocity and pressure, impact sensitivity, and spark sensitivity of model molecules of a series of polynitrotriazoles by using DFT, and the detonation performances were evaluated by the Kamlet-Jacobs semi-empirical equations. The results show that the differences in the performance properties, stabilities, or sensitivities among isomers are caused by variations in the positions of NH 2 and NO 2 groups.…”

Epoxides of DADNE Isomers - A DFT Study

“…It is known that as the HOMO-LUMO energy separation decreases, the sensitivity to impact increases [52][53][54][55][56]. Thus, at each level of calculations the trans-isomer is more sensitive than the cis one.…”