Record Details

<p><strong>Decomposition and Kinetics of CH<sub>2</sub>(OH)C(O<sup>•</sup>)(CH<sub>3</sub>)CH<sub>2</sub>Cl</strong><strong><sub> </sub></strong><strong>Radical in the Atmosphere: A Quantum Mechanical Study</strong></p>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <p><strong>Decomposition and Kinetics of CH<sub>2</sub>(OH)C(O<sup>•</sup>)(CH<sub>3</sub>)CH<sub>2</sub>Cl</strong><strong><sub> </sub></strong><strong>Radical in the Atmosphere: A Quantum Mechanical Study</strong></p>
 
Added Entry - Uncontrolled Name Gour, Nand Kishor; Tezpur University
Dr. NKG is thankful to DST, New Delhi (Nanomission Project No. SR/NM/NS/1147/2016) for the financial assistant. One of the authors Dr. SP is also thankful to the University Grant Commission (UGC), New Delhi for providing financial support from Dr. D. S. K
 
Uncontrolled Index Term 3-chloro-2-methyl-1-propene; 1,2-hydroxy alkoxy radical; Density Functinal Theory; Intrinsic Reaction Coordinate
 
Summary, etc. <p>We have presented the quantum mechanical calculations of the decomposition pathways of 1, 2-hydroxy alkoxy radical i.e. CH<sub>2</sub>(OH)C(O<sup>•</sup>)(CH<sub>3</sub>)CH<sub>2</sub>Cl radical. This radical species is formed from the successive reactions with O<sub>2 </sub>molecule and NO<sub>x</sub> or HO<sub>2</sub> radicals with the most stable primary oxidation product of 3-chloro-2-methyl-1-propene and OH radical reaction. Geometry optimization and frequency calculations of all the stable species including transition states in the three possible C-C bond scission pathways (i.e. C-CH<sub>3</sub>, C-CH<sub>2</sub>Cl and C-CH<sub>2</sub>OH) of CH<sub>2</sub>(OH)C(O•)(CH<sub>3</sub>)CH<sub>2</sub>Cl radical are performed at M06-2X/6-31+G(d,p) level of theory. We have further performed single point energy calculations of all the optimized species at the higher level of CCSD(T) method along with cc-pVTZ triple-zeta basis set. The rate constants for the various decomposition reactions are evaluated using Canonical Transition State Theory (CTST) within the temperature range of 250−400 K. Rate constants for C–C bond scissions of C-CH<sub>3</sub>, C-CH<sub>2</sub>Cl and C-CH<sub>2</sub>OH of the 1, 2-hydroxy alkoxy radical are found to be 4.17 × 10<sup>1</sup>, 1.59 × 10<sup>3</sup> and 1.38 × 10<sup>9 </sup>s<sup>-1</sup> respectively at 298 K and 1 atm. The energetic and kinetics results suggest that C–CH<sub>2</sub>OH bond scission of titled radical is more dominant than other decomposition channels.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-12 16:15:21
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/24385
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 58, ##issue.no## 9 (2019): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/24385/465476426
http://op.niscair.res.in/index.php/IJCA/article/download/24385/465476427
http://op.niscair.res.in/index.php/IJCA/article/download/24385/465476428
 
Terms Governing Use and Reproduction Note Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India© 2015. The Council of Scientific &amp; Industrial Research, New Delhi.