Dimethyl sulfide (DMS) is the main organosulfur compound in the atmosphere. Oxidation by OH radicals to form the methyl thiomethyl species (MTMr) has been studied under normal atmospheric conditions and in reaction chambers at different O2 partial pressure, including complete absence of oxygen. Scarce attention has been devoted however to the possibility of further reaction of OH with MTMr. We present here a computational study using DFT, CCSD(T) and composite methods, on the properties of two stable intermediates never fully investigated before, methanesulfenyl methanol (MSMOH) and S-methyl-methanesulfenic acid (SMMSA), arising from addition of a second OH radical to MTMr.

Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations

Salta, Zoi
;
Lupi, Jacopo;Tasinato, Nicola;Barone, Vincenzo;
2020

Abstract

Dimethyl sulfide (DMS) is the main organosulfur compound in the atmosphere. Oxidation by OH radicals to form the methyl thiomethyl species (MTMr) has been studied under normal atmospheric conditions and in reaction chambers at different O2 partial pressure, including complete absence of oxygen. Scarce attention has been devoted however to the possibility of further reaction of OH with MTMr. We present here a computational study using DFT, CCSD(T) and composite methods, on the properties of two stable intermediates never fully investigated before, methanesulfenyl methanol (MSMOH) and S-methyl-methanesulfenic acid (SMMSA), arising from addition of a second OH radical to MTMr.
2020
Dimethyl sulfide; Methyl thiomethyl radical; Atmospheric chemistry; OH oxidation
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/81464
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 8
  • ???jsp.display-item.citation.isi??? 8
social impact