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Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts

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Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts. / Iyer, Siddharth; Rissanen, Matti P.; Kurtén, Theo.

In: Journal of Physical Chemistry Letters, Vol. 10, No. 9, 02.05.2019, p. 2051-2057.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Iyer, S, Rissanen, MP & Kurtén, T 2019, 'Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts', Journal of Physical Chemistry Letters, vol. 10, no. 9, pp. 2051-2057. https://doi.org/10.1021/acs.jpclett.9b00405

APA

Iyer, S., Rissanen, M. P., & Kurtén, T. (2019). Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts. Journal of Physical Chemistry Letters, 10(9), 2051-2057. https://doi.org/10.1021/acs.jpclett.9b00405

Vancouver

Iyer S, Rissanen MP, Kurtén T. Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts. Journal of Physical Chemistry Letters. 2019 May 2;10(9):2051-2057. https://doi.org/10.1021/acs.jpclett.9b00405

Author

Iyer, Siddharth ; Rissanen, Matti P. ; Kurtén, Theo. / Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts. In: Journal of Physical Chemistry Letters. 2019 ; Vol. 10, No. 9. pp. 2051-2057.

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@article{cc318ab7d24e41fd8b12af38e2ea5ee9,
title = "Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts",
abstract = "Peroxy (RO 2 ) and alkoxy (RO) radicals are prototypical intermediates in any hydrocarbon oxidation. In this work, we use computational methods to (1) study the mechanism and kinetics of the RO 2 + OH reaction for previously unexplored {"}R{"} structures (R = CH(O)CH 2 and R = CH 3 C(O)) and (2) investigate a hitherto unaccounted channel of molecular growth, R′O 2 + RO. On the singlet surface, these reactions rapidly form ROOOH and R′OOOR adducts, respectively. The former decomposes to RO + HO 2 and R(O)OH + O 2 products, while the main decomposition channel for the latter is back to the reactant radicals. Decomposition rates of R′OOOR adducts varied between 103 and 0.015 s -1 at 298 K and 1 atm. The most long-lived R′OOOR adducts likely account for some fraction of the elemental compositions detected in the atmosphere that are commonly assigned to stable covalently bound dimers.",
author = "Siddharth Iyer and Rissanen, {Matti P.} and Theo Kurt{\'e}n",
year = "2019",
month = "5",
day = "2",
doi = "10.1021/acs.jpclett.9b00405",
language = "English",
volume = "10",
pages = "2051--2057",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "9",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts

AU - Iyer, Siddharth

AU - Rissanen, Matti P.

AU - Kurtén, Theo

PY - 2019/5/2

Y1 - 2019/5/2

N2 - Peroxy (RO 2 ) and alkoxy (RO) radicals are prototypical intermediates in any hydrocarbon oxidation. In this work, we use computational methods to (1) study the mechanism and kinetics of the RO 2 + OH reaction for previously unexplored "R" structures (R = CH(O)CH 2 and R = CH 3 C(O)) and (2) investigate a hitherto unaccounted channel of molecular growth, R′O 2 + RO. On the singlet surface, these reactions rapidly form ROOOH and R′OOOR adducts, respectively. The former decomposes to RO + HO 2 and R(O)OH + O 2 products, while the main decomposition channel for the latter is back to the reactant radicals. Decomposition rates of R′OOOR adducts varied between 103 and 0.015 s -1 at 298 K and 1 atm. The most long-lived R′OOOR adducts likely account for some fraction of the elemental compositions detected in the atmosphere that are commonly assigned to stable covalently bound dimers.

AB - Peroxy (RO 2 ) and alkoxy (RO) radicals are prototypical intermediates in any hydrocarbon oxidation. In this work, we use computational methods to (1) study the mechanism and kinetics of the RO 2 + OH reaction for previously unexplored "R" structures (R = CH(O)CH 2 and R = CH 3 C(O)) and (2) investigate a hitherto unaccounted channel of molecular growth, R′O 2 + RO. On the singlet surface, these reactions rapidly form ROOOH and R′OOOR adducts, respectively. The former decomposes to RO + HO 2 and R(O)OH + O 2 products, while the main decomposition channel for the latter is back to the reactant radicals. Decomposition rates of R′OOOR adducts varied between 103 and 0.015 s -1 at 298 K and 1 atm. The most long-lived R′OOOR adducts likely account for some fraction of the elemental compositions detected in the atmosphere that are commonly assigned to stable covalently bound dimers.

U2 - 10.1021/acs.jpclett.9b00405

DO - 10.1021/acs.jpclett.9b00405

M3 - Article

VL - 10

SP - 2051

EP - 2057

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 9

ER -