期刊
CHEMISTRY OF HETEROCYCLIC COMPOUNDS
卷 51, 期 11-12, 页码 951-960出版社
SPRINGER
DOI: 10.1007/s10593-016-1804-z
关键词
furoxans; nitrogen(II) oxide; DFT calculations; thiol-induced NO donation mechanism
资金
- Russian Science Foundation [14-13-00103]
- Russian Science Foundation [14-13-00103] Funding Source: Russian Science Foundation
Quantum-chemical calculations according to DFT with UB3LYP functional in the 6-311++G** basis set, and accounting for solvation effects by the polarized continuum method were used to study the mechanisms of thiol-induced fragmentation of unsubstituted and annulated furoxans with the elimination of nitrogen(II) oxide. A preference for NO formation according to the radical mechanism involving an attack by sulfanyl radical (HSE (TM)) on the carbon atom bonded to the N-oxide group was demonstrated for all systems. Anionic mechanisms involving HS- anions were not feasible in any of the cases due to high endothermic effects.
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