Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides.

Abstract

DFT calculations at the B3LYP/aug-cc-pVDZ level have been carried out to explore the structure, stability, electron density, heat of formation, detonation velocity and detonation pressure of substituted amino- and nitroso-1,2,4-triazol-5-one-N-oxides. Heats of formation of substituted triazol-5-one-N-oxides have been computed at the B3LYP/aug-cc-pVDZ level… (More)
DOI: 10.1007/s00894-013-1966-x

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