Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2

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Standard

Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2. / Chen, Jing; Lane, Joseph R.; Kjaergaard, Henrik G.

I: Journal of Physical Chemistry A, Bind 127, Nr. 13, 2023, s. 2986-2991.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Chen, J, Lane, JR & Kjaergaard, HG 2023, 'Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2', Journal of Physical Chemistry A, bind 127, nr. 13, s. 2986-2991. https://doi.org/10.1021/acs.jpca.3c00558

APA

Chen, J., Lane, J. R., & Kjaergaard, H. G. (2023). Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2. Journal of Physical Chemistry A, 127(13), 2986-2991. https://doi.org/10.1021/acs.jpca.3c00558

Vancouver

Chen J, Lane JR, Kjaergaard HG. Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2. Journal of Physical Chemistry A. 2023;127(13):2986-2991. https://doi.org/10.1021/acs.jpca.3c00558

Author

Chen, Jing ; Lane, Joseph R. ; Kjaergaard, Henrik G. / Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2. I: Journal of Physical Chemistry A. 2023 ; Bind 127, Nr. 13. s. 2986-2991.

Bibtex

@article{2d521734dba24a52bd9fb16b6fbbc56b,
title = "Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2",
abstract = "The atmospheric oxidation of dimethyl sulfide and other emitted sulfur species leads to the formation of the methylthio radical, CH3S, which can be further oxidized to the CH3SO and CH3SO2 radicals. We investigated computationally the reactions of these three sulfur-centered radicals with the peroxy radicals ROO and HOO. Our results demonstrate that CH3S and CH3SO react with these peroxy radicals to form short-lived peroxide intermediates, which then decompose via a concerted O-O bond scission and S═O double bond formation that results in an increased valence of the sulfur atom. In contrast, CH3SO2 reacts to form stable CH3S(O)2OOR and CH3S(O)2OOH peroxide products, as sulfur is already at its highest valence. Multireference methods were used to describe these reactions in which the valence of the sulfur atom changes.",
author = "Jing Chen and Lane, {Joseph R.} and Kjaergaard, {Henrik G.}",
note = "Funding Information: We thank Dr. Torsten Berndt for helpful discussions. This project was supported by the Alfred P. Sloan Foundation (G-2019-12281), the Independent Research Fund Denmark (9040-00142B), the High-Performance Computing Center at the University of Copenhagen, and the New Zealand eScience Infrastructure (NeSI). Publisher Copyright: {\textcopyright} 2023 American Chemical Society.",
year = "2023",
doi = "10.1021/acs.jpca.3c00558",
language = "English",
volume = "127",
pages = "2986--2991",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "13",

}

RIS

TY - JOUR

T1 - Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2

AU - Chen, Jing

AU - Lane, Joseph R.

AU - Kjaergaard, Henrik G.

N1 - Funding Information: We thank Dr. Torsten Berndt for helpful discussions. This project was supported by the Alfred P. Sloan Foundation (G-2019-12281), the Independent Research Fund Denmark (9040-00142B), the High-Performance Computing Center at the University of Copenhagen, and the New Zealand eScience Infrastructure (NeSI). Publisher Copyright: © 2023 American Chemical Society.

PY - 2023

Y1 - 2023

N2 - The atmospheric oxidation of dimethyl sulfide and other emitted sulfur species leads to the formation of the methylthio radical, CH3S, which can be further oxidized to the CH3SO and CH3SO2 radicals. We investigated computationally the reactions of these three sulfur-centered radicals with the peroxy radicals ROO and HOO. Our results demonstrate that CH3S and CH3SO react with these peroxy radicals to form short-lived peroxide intermediates, which then decompose via a concerted O-O bond scission and S═O double bond formation that results in an increased valence of the sulfur atom. In contrast, CH3SO2 reacts to form stable CH3S(O)2OOR and CH3S(O)2OOH peroxide products, as sulfur is already at its highest valence. Multireference methods were used to describe these reactions in which the valence of the sulfur atom changes.

AB - The atmospheric oxidation of dimethyl sulfide and other emitted sulfur species leads to the formation of the methylthio radical, CH3S, which can be further oxidized to the CH3SO and CH3SO2 radicals. We investigated computationally the reactions of these three sulfur-centered radicals with the peroxy radicals ROO and HOO. Our results demonstrate that CH3S and CH3SO react with these peroxy radicals to form short-lived peroxide intermediates, which then decompose via a concerted O-O bond scission and S═O double bond formation that results in an increased valence of the sulfur atom. In contrast, CH3SO2 reacts to form stable CH3S(O)2OOR and CH3S(O)2OOH peroxide products, as sulfur is already at its highest valence. Multireference methods were used to describe these reactions in which the valence of the sulfur atom changes.

U2 - 10.1021/acs.jpca.3c00558

DO - 10.1021/acs.jpca.3c00558

M3 - Journal article

C2 - 36975390

AN - SCOPUS:85151361128

VL - 127

SP - 2986

EP - 2991

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 13

ER -

ID: 345274435