N. K. Gour, Nandini Priyam Rajkumari, R. Deka
Feb 1, 2019
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Influential Citations
3
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Journal
Chemical Physics Letters
Abstract
Abstract H-abstractions from CHF2 , CH2 and OH sites of 2, 2-difluoroethanol (CHF2CH2OH) molecule by Cl atom into the atmosphere are investigated to understand mechanism and kinetics by quantum calculations. Geometry optimization and frequency calculations are done at BHandHLYP/6-311++G(d,p) level of theory for all stationary points. Energies of all the species are further refined at CCSD(T) method along with same basis set. Our analysis suggests that the H-abstraction from CH2 site is kinetically and thermodynamically more predominant than the other sites. The rate coefficients and branching ratios of the reactions and lifetime and global warming potential of the titled molecule are reported.