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A Much-Needed Mechanism and Reaction Rate for the Oxidation of Phenols with ClO2: A Joint Experimental and Computational Study

✍ Scribed by Aguilar, Carlos Alberto Huerta; Narayanan, Jayanthi; Manoharan, Mariappan; Singh, Narinder; Thangarasu, Pandiyan


Book ID
120712140
Publisher
Commonwealth Scientific and Industrial Research Organisation Publishing
Year
2013
Tongue
English
Weight
820 KB
Volume
66
Category
Article
ISSN
0004-9425

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A computational study of the kinetics an
✍ Z. F. Xu; M. C. Lin πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 287 KB πŸ‘ 1 views

## Abstract The mechanism for the reaction of HCO with HNO has been studied at the G2M level of theory, based on the geometric parameters optimized by the BH&HLYP/6‐311G(d, p) method. There are three direct hydrogen abstraction channels producing (1) H~2~CO + NO, (2) H~2~NO + CO, and (3) HNOH + CO