Decomposition mechanism of 3-N-morpholinosydnonimine (SIN-1)--a density functional study on intrinsic structures and reactivities.
作者： Roy U. Rojas Wahl
DOI: 10.1007/S00894-004-0178-9
关键词:
摘要: Selected intrinsic aspects of the mode action 3- N-morpholinosydnonimine (SIN-1) and its follow-up products are investigated by means density functional theory. Besides well known radical-cationic Feelisch-Schoenafinger pathway, an alternative anionic route via a neutral radical is proposed included in study. The individual reaction pathways followed. Most notably, overall activation barrier for cationic calculated to be 184.04 kcal mol(-1), while one predicted more favorable with 14.09 mol(-1).
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