Density functional theory characterization of the structure and gas-phase, mid-infrared absorption spectrum of 2-azido- N, N-dimethylethanamine (DMAZ)

Abstract

Non-local density functional theory utilizing the B3LYP exchange-correlation functionals with a 6-311++G(d,p) basis set was employed to characterize the geometric parameters and normal modes of 12 equilibrium conformations of 2-azido- N, N-dimethylethanamine. Also known as DMAZ, an experimentally acquired, mid-infrared absorption spectrum of this fuel's vapor is analyzed based on the computational results. The analysis indicates that the relative populations of DMAZ conformers in a room temperature sample do not deviate significantly from expectations based on a Boltzmann distribution calculated from their theoretically determined zero-point corrected energies. The most abundant conformer is found to have the central nitrogen atom of the azido group aligned over the amine lone pair electrons. Since this configuration is likely to inhibit proton transfer to the amine site, it may play an influential role in DMAZ's performance as a hypergol.