Computational study of the reaction of the methylsulfonyl radical, CH3S(O)2, with NO2

The mechanism of the reaction between the methylsulfonyl radical, CH3S(O)2, and NO2 is examined using density functional theory and ab initio calculations. Two stable association intermediates, CH3SNO2 and CH3S(O)ONO, may be formed through the attack of the nitrogen or the oxygen atom of NO2 radical...

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Veröffentlicht in:	International journal of quantum chemistry 2014-11, Vol.114 (21), p.1430-1437
Hauptverfasser:	Salta, Zoi, Kosmas, Agnie M.
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio methods Chemistry DFT methods methylsulfonyl radical Physical chemistry Quantum physics reaction pathways calculation
Online-Zugang:	Volltext
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