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Title: The addition of methanol to Criegee intermediates

Abstract

High level ab initio methods are employed to study the addition of methanol to the simplest Criegee intermediates and its methylated analogue. Kinetic rate constants over a range of temperatures are computed and compared to experimental results.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Center for Computational Quantum Chemistry, University of Georgia, Athens, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1545939
Grant/Contract Number:  
SC0018412
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 32; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Aroeira, Gustavo J. R., Abbott, Adam S., Elliott, Sarah N., Turney, Justin M., and Schaefer, Henry F. The addition of methanol to Criegee intermediates. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP03480C.
Aroeira, Gustavo J. R., Abbott, Adam S., Elliott, Sarah N., Turney, Justin M., & Schaefer, Henry F. The addition of methanol to Criegee intermediates. United Kingdom. doi:10.1039/C9CP03480C.
Aroeira, Gustavo J. R., Abbott, Adam S., Elliott, Sarah N., Turney, Justin M., and Schaefer, Henry F. Thu . "The addition of methanol to Criegee intermediates". United Kingdom. doi:10.1039/C9CP03480C.
@article{osti_1545939,
title = {The addition of methanol to Criegee intermediates},
author = {Aroeira, Gustavo J. R. and Abbott, Adam S. and Elliott, Sarah N. and Turney, Justin M. and Schaefer, Henry F.},
abstractNote = {High level ab initio methods are employed to study the addition of methanol to the simplest Criegee intermediates and its methylated analogue. Kinetic rate constants over a range of temperatures are computed and compared to experimental results.},
doi = {10.1039/C9CP03480C},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 32,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {8}
}

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