Paper Title:
Theoretical Study of the 1CHCl + 3O2 Reaction
  Abstract

Subscript textIn order to clarify the reaction mechanisms of the singlet monochlorocarbene radical (1 CHCl) with 3O2 on the singlet potential energy surface (PES), a detailed theoretical study was carried out at the B3LYP/6-311++G(d,p) level. It is found that the first step is the formation of the planar adducts HClCOO via a barrierless association in the 1 CHCl +3 O2 reaction, and then some isomerizations and breakages of bonds takSuperscript texte place, producing P1 (HCO + ClO), P2 (CO2 + HCl) and P3 (CO + HOCl). The product channel of P2 (CO2 + HCl) is the most competitive one both kinetically and thermodynamically. P1 (HCO + ClO) is the least favorable.

  Info
Periodical
Advanced Materials Research (Volumes 356-360)
Chapter
Chapter 1: Environmental Chemistry and Biology
Edited by
Hexing Li, Qunjie Xu and Daquan Zhang
Pages
20-24
DOI
10.4028/www.scientific.net/AMR.356-360.20
Citation
C. Y. Shi, X. Z. Liu, D. X. Xu, Z. G. Zhan, "Theoretical Study of the 1CHCl + 3O2 Reaction", Advanced Materials Research, Vols. 356-360, pp. 20-24, 2012
Online since
October 2011
Export
Price
$32.00
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