globalchange  > 气候减缓与适应
DOI: 10.1016/j.cplett.2018.11.063
WOS记录号: WOS:000456799900007
论文题名:
Atmospheric degradation pathways and kinetics of 2,2-difluoroethanol (CHF2CH2OH) with Cl atom: A theoretical investigation
作者: Gour, Nand Kishor1; Rajkumari, Nandini Priyam2; Deka, Ramesh Chandra1; Paul, Subrata1; Deka, Ajanta3
通讯作者: Paul, Subrata ; Deka, Ajanta
刊名: CHEMICAL PHYSICS LETTERS
ISSN: 0009-2614
EISSN: 1873-4448
出版年: 2019
卷: 716, 页码:35-41
语种: 英语
英文关键词: HFAs ; H-abstraction ; BHandHLYP ; CCSD(T) and GWPs
WOS关键词: GLOBAL WARMING POTENTIALS ; CHLORINE ATOMS ; RADIATIVE EFFICIENCIES ; ABSTRACTION REACTION ; OH RADICALS ; MECHANISM ; CF3CH2CH2OH ; CHEMISTRY ; CF3CF2CH2OH ; LIFETIMES
WOS学科分类: 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.


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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/128325
Appears in Collections:气候减缓与适应

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作者单位: 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
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