Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O2 addition reaction pathways-Reference-Cited by-同舟云学术

Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O2 addition reaction pathways

Published:2015 Issue:20 Volume:17 Page:13719-13732
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Shiroudi A.¹²³⁴,Deleuze M. S.¹²³⁴,Canneaux S.⁵⁶⁷

Affiliation:

1. Center of Molecular and Materials Modelling

2. Hasselt University

3. B-3590 Diepenbeek

4. Belgium

5. Université Lille1 Sciences et Technologies

6. 59655 Villeneuve d'Ascq Cedex

7. France

Abstract

Atmospheric oxidation of the naphthalene–OH adduct [C₁₀H₈OH]˙ (R1) by molecular oxygen in its triplet electronic ground state has been studied using density functional theory along with the B3LYP, ωB97XD, UM05-2x and UM06-2x exchange–correlation functionals.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01934F

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