Insight into detailed mechanism of the atmospheric reaction of imidogen with hydroxyl: a computational study

Autor:	Esmail Vessally, Abdolvahab Seif, Moein Goodarzi, Sattar Ebrahimi
Rok vydání:	2013
Předmět:	Exothermic reaction Reaction mechanism chemistry.chemical_compound Atmospheric reactions Mechanism (philosophy) Chemistry Radical Potential energy surface Imidogen Physical and Theoretical Chemistry Condensed Matter Physics Hydrogen atom abstraction Photochemistry
Zdroj:	Structural Chemistry. 25:169-175
ISSN:	1572-9001 1040-0400
DOI:	10.1007/s11224-013-0268-3
Popis:	The details of reaction mechanism of imidogen (NH) and hydroxyl radicals are explored at the UMP2(FC)/cc–pVDZ and PMP4(FC,SDTQ)/cc–pVQZ//UMP2 + ZPE levels, theoretically. The initial association between NH and OH radicals leads to the formation of the intermediates, NH…OH, HN…HO, cis HNOH, and trans HNOH, through the barrierless and exothermic processes. By starting from the initial intermediates, all possible paths for the formation of H + HNO, H2 + NO, H2O + 4N, H2N + 3O, and H + 3HON products are investigated on potential energy surface. The results reveal that H2O + 4N is the main product involved in the mechanism of hydrogen atom abstraction of NH by OH radical through the intermediate NH…OH.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4fe23f0875828f8c0fd248ed43a5b6a3 https://doi.org/10.1007/s11224-013-0268-3 Zobrazit plný text záznamu Full text from SpringerLink