Molecular structure of the Z-isomer of N-methyl-N?-methoxy-diazene-N-oxide in the gas phase

Quantum chemical investigation of the 1‐methyl‐ and 1‐neopentyl‐2‐methoxydiazene‐1‐oxides thermal decomposition mechanisms

“…In Table 1, the calculated parameters of Z ‐ 1 and E ‐ 1 molecules are compared with X‐ray experimental values of two independent Z ‐ 1 molecules in a bimolecular crystal with the CL‐20 framework nitroamine [ 36 ] and in the pure Z ‐ 1 crystal, [ 37 ] with the parameters of the Z ‐ 1 molecule in the gas phase, electron diffraction study, [ 38 ] and with earlier quantum chemical calculations. [ 24 ]…”

“…In Table 1, the calculated parameters of Z-1 and E-1 molecules are compared with X-ray experimental values of two independent Z-1 molecules in a bimolecular crystal with the CL-20 framework nitroamine [36] and in the pure Z-1 crystal, [37] with the parameters of the Z-1 molecule in the gas phase, electron diffraction study, [38] and with earlier quantum chemical calculations. [24] According to the data presented in Scheme 1, the difference in enthalpies of Z-and E-isomers of compound 1 is only 18.8 kJ/mol, which corresponds to previous results, [24] where 18 kJ/mol was obtained at B3LYP/6-311G(d,p) calculation level.…”

“…b X-ray of two independent Z-1 molecules in BMC with CL-20 at 200 K. [36] c X-ray of pure Z-1 at temperature 153 K. [37] d Electron diffraction study, sample Z-1 contained an impurity of 9% E-1. [38] e [24] , calculation at the B3LYP/6-311G(d,p) level.…”