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Title: Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association

Abstract

Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied using high-level ab initio calculations and temperature- and pressure-dependent rate constants and product yields have been computed employing RRKM-ME.

Authors:
 [1]; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, Florida International University, Miami, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1605038
Grant/Contract Number:  
[FG02-04ER15570]
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 ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Morozov, Alexander N., and Mebel, Alexander M. Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association. United Kingdom: N. p., 2020. Web. doi:10.1039/D0CP00306A.
Morozov, Alexander N., & Mebel, Alexander M. Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association. United Kingdom. doi:10.1039/D0CP00306A.
Morozov, Alexander N., and Mebel, Alexander M. Wed . "Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association". United Kingdom. doi:10.1039/D0CP00306A.
@article{osti_1605038,
title = {Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association},
author = {Morozov, Alexander N. and Mebel, Alexander M.},
abstractNote = {Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied using high-level ab initio calculations and temperature- and pressure-dependent rate constants and product yields have been computed employing RRKM-ME.},
doi = {10.1039/D0CP00306A},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

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