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Density functional theory studies on two novel poly‐nitrogen compounds: N 5 + N 3 − and N 5 + N 5 −
Author(s) -
Xu Yuangang,
Wang Pengcheng,
Lin Qiuhan,
Lu Ming
Publication year - 2021
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.4135
Subject(s) - detonation , chemistry , molecular orbital , detonation velocity , density functional theory , standard enthalpy of formation , homo/lumo , nitrogen , reactivity (psychology) , computational chemistry , atomic physics , molecule , explosive material , physics , organic chemistry , medicine , alternative medicine , pathology
Density functional theory (DFT) methods with B3LYP/6‐311++g(d,p) level of theory were employed to study two poly‐nitrogen salts N 5 + N 3 − and N 5 + N 5 − . The optimized geometries and thermochemical parameters, frontier molecular orbitals, molecular electrostatic potential, and predicted infrared (IR) spectra were calculated for inspecting the molecular stabilities, electronic structures, and chemical reactivity. The energetic properties including densities, solid state heats of formation, heats of detonation, detonation velocities, and detonation pressures of N 5 + N 3 − and N 5 + N 5 − were also calculated. Results show that the planar N 5 + N 3 − and N 5 + N 5 − have higher heats of formation (>1000 kJ mol −1 ) than that of HMX (116.1 kJ mol −1 ) and CL‐20 (365.4 kJ mol −1 ). The detonation velocity of N 5 + N 3 − is 9.29 km s −1 , which is comparable with HMX (9.22 km s −1 ). Especially, N 5 + N 5 − has a higher detonation velocity (10.21 km s −1 ) than HMX and CL‐20, which means it could be an excellent high‐energy‐density material (HEDM). However, they have a very small energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), which predicts that they have poor stabilities.