期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 807, 期 1-3, 页码 207-210出版社
ELSEVIER
DOI: 10.1016/j.theochem.2006.12.009
关键词
N4H4 isomers; high-energy-density materials; Gaussian-3 theory; structure; stability; heats of formation; tautomerism
A Gaussian-3 theory investigation using B3LYP geometries is carried out to examine N4H4 isomers. Eleven species are found, six of which are reported for the first time. The structures, stabilities, thermochemical properties, and tautomerism between them are studied and discussed. The most stable N4H4 isomer is the straight-chain tetrazene (NH2-N=N-NH2). The results show that N4H4 isomers have high positive heats of formation (Delta H-f298) and are highly energetic. The calculated Delta H-f298 values are about 300-600 kJ/mol. If synthesized, they would be possible candidates of high-energy-density materials (HEMDs). (C) 2006 Elsevier B.V. All rights reserved.
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