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Theoretical Insight into the Kinetics of H‐Abstraction Reaction of CHF 2 CH 2 OH with OH Radical, Atmospheric Lifetime and Global Warming Potential
Author(s) -
Baidya Bidisha,
Lily Makroni,
Chandra Asit K.
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201800491
Subject(s) - radical , chemistry , transition state theory , global warming potential , atmospheric temperature range , kinetic energy , kinetics , thermodynamics , chemical kinetics , atmospheric chemistry , thermochemistry , computational chemistry , reaction rate constant , ozone , organic chemistry , physics , ecology , quantum mechanics , greenhouse gas , biology
Abstract The mechanistic, kinetic and thermochemical analysis of the reaction of CHF 2 CH 2 OH with OH radical have been carried out at the CCSD(T)/aug‐cc‐pVTZ//M06‐2X/6‐311++G(d,p) level. The rate coefficients for all the reaction channels are evaluated using conventional transition state theory with Eckart's tunneling correction over a temperature range of 250–500 K. Our calculated rate coefficients agree reasonably well with those reported from the experiments. Heats of formation of CHF 2 CH 2 OH molecule and C • F 2 CH 2 OH, CHF 2 C • HOH and CHF 2 CH 2 O • radicals have been reported for the first time. Atmospheric lifetime, Global Warming Potential (GWP) and atmospheric degradation pathway of CHF 2 CH 2 OH have also been determined in the present study.