Chemistry, Physical
; Physics, Atomic, Molecular & Chemical
WOS研究方向:
Chemistry
; Physics
英文摘要:
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.
1.Tezpur Univ, Dept Chem Sci, Tezpur 784028, Assam, India 2.Nagaland Univ, Dept Chem, Nagaland 798627, India 3.Girijananda Chowdhury Inst Management & Technol, Dept Phys, Gauhati 781017, Assam, India
Recommended Citation:
Gour, Nand Kishor,Rajkumari, Nandini Priyam,Deka, Ramesh Chandra,et al. Atmospheric degradation pathways and kinetics of 2,2-difluoroethanol (CHF2CH2OH) with Cl atom: A theoretical investigation[J]. CHEMICAL PHYSICS LETTERS,2019-01-01,716:35-41