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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
