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Publikováno v:
Molecular Physics. 114:3437-3447
Using density functional theory (DFT), a series of bis(1H-tetrazol-5-yl)furazan and bis(1H-tetrazol) derivatives with different linkages and substituents are investigated theoretically as potential high-energy-density materials (HEDMs). The heat of f
Publikováno v:
Journal of the Iranian Chemical Society. 13:387-395
Density functional theory calculations were performed to calculate the detonation performance, frontier molecular orbitals, and impact sensitivity of a series of heteroaromatic nitro-rich compounds. The results show that all the title compounds exhib
Autor:
Li, Xiao-Hong1, Zhang, Xian-Zhou2
Publikováno v:
Canadian Journal of Chemistry. Jun2013, Vol. 91 Issue 6, p369-374. 6p. 2 Diagrams, 4 Charts, 2 Graphs.
Publikováno v:
Molecular Physics. 112:1040-1046
The infrared and Raman spectra, heat of formation (HOF) and thermodynamic properties were investigated by B3LYP/6-31G** method for a new designed polynitro cage compound 1,3,5,7,9,11-hexo(N(CH3)NO2)-2,4,6,8,10,12-hexaazatetracyclo[5,5,0,0,0]dodecane.
Publikováno v:
Journal of Chemical Sciences. 125:919-925
Density functional theory calculations were performed to study the new polynitro cage compound with the similar framework of HNIW. IR spectrum, heat of formation and thermodynamic properties were predicted. The bond dissociation energies and bond ord
Publikováno v:
Journal of Solution Chemistry. 42:1221-1228
Quantum chemical calculations are used to estimate the equilibrium S–NO bond dissociation energies (BDEs) for seven S-nitro-N-acetyl-d,l-penicillamine dipeptides (SNAP-two peptides) in acetonitrile solution. These compounds were studied by employin
Publikováno v:
Journal of Structural Chemistry. 54:499-504
The geometries of ten benzenoid energetic materials are fully optimized by employing B3LYP and B3P86 methods with the 6–31G** basis set. Bond dissociation energies (BDEs) for the removal of the NO2 group in benzenoid molecules are calculated at the
Publikováno v:
Structural Chemistry. 24:1411-1417
The B3LYP/6-31G** method was used to investigate IR and Raman spectra, heat of formation, and thermodynamic properties of a new designed polynitro cage compound 1,3,5,7,9,11-hexanitrotetradecahydro-1H-1,3,4,5,7,7b,9,11,12a,12b1,12b2,13-dodecaaza-4,8,
Publikováno v:
Structural Chemistry. 24:1193-1200
The heats of formation (HOFs) for a series of furazan-based energetic materials were calculated by density functional theory. The isodesmic reaction method was employed to estimate the HOFs. The result shows that the introductions of azo and azoxy gr