A series of nitramino-derivatives of pyrrole were designed through introducing the nitramino group into pyrrole ring to look for high-energy-density compounds. The molecular stabilities are explored thoroughly based on the calculated heats of formation, bond dissociation energy, and bond order at the B3PW91/6-311+G(d,p) level. The results indicated that the molecules designed in this paper have enough stability not only thermally but also kinetically. To evaluate the potential application as high-energy-density compounds, the detonation velocity and detonation pressure are calculated by using the Kamlet-Jacobs equation. Based on the calculation both of stability and detonation characters, four nitramino-derivatives of pyrrole (D1: 2,3-trinitramino-1H-pyrrole, D2: 2,3,4-trinitramino-1H-pyrrole, D3: 2,3,5-trinitramino-1H-pyrrole and E: 2,3,4,5-tetranitramino-1H-pyrrole) are screened out as potential high-energy-density molecules for further study.
The complete active
space (CASSCF) and the multiconfiguration second-order
perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss
basis sets are performed for several electronic states of the methylthio
neutral radical and its cation and anion. Twenty-two electronic states
are optimized in the
C
s
point group. Through the vertical promotion calculations, the absorption
spectral is simulated for the neutral radical. Furthermore, through
the energy comparison between the neutral radical and relative ions,
the ionization energy and the electronic absorption energy are understood
adiabatically.
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