globalchange  > 气候减缓与适应
WOS记录号: WOS:000467888700010
论文题名:
Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2,3-dimethyl-1,3-butadiene in gas phase
作者: Vijayakumar, S.1; Rajakumar, B.2
通讯作者: Rajakumar, B.
刊名: INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY
ISSN: 0376-4699
EISSN: 0019-5103
出版年: 2019
卷: 58, 期:2, 页码:209-218
语种: 英语
英文关键词: Atmospheric lifetimes ; butadienes ; Canonical Variational Transition state theory (CVT) ; gas phase ; kinetics ; OH radicals ; rate coefficients
WOS关键词: VOLATILE ORGANIC-COMPOUNDS ; TRANSITION-STATE THEORY ; KINETIC INVESTIGATIONS ; DENSITY FUNCTIONALS ; RATE COEFFICIENTS ; CI ATOM ; CHEMISTRY ; ISOPRENE ; OXIDATION ; HYDROXYL
WOS学科分类: Chemistry, Organic
WOS研究方向: Chemistry
英文摘要:

The temperature dependent rate coefficients have been measured for the reaction of OH radicals with 2,3-dimethyl-1,3-butadiene with reference to isoprene over the temperature range of 269-359K. Gas chromatography has been used to measure the concentrations of the organics. The measured rate coefficient is k = (1.01 +/- 0.1)x10(-10) cm(3) molecule(-1)s(-1) at 298K and 760 Torr. The derived Arrhenius expression is k(269.359K) = (6.67 +/- 3.84)x10(-12)exp[(807 +/- 89)/T] cm(3) molecule(-1)s(-1) over the studied temperature range. To understand the reaction mechanism and to continue our earlier study of 2,3-dimethyl-1,3-butadiene with Cl atoms, computational calculations have been performed over the temperature range of 275-400K. Temperature dependent rate coefficients have been calculated using CVT/SCT (Canonical Variational Transition state theory with Small Curvature Tunneling) in combination with CCSD(T)/aug-cc-pvdz//M062X/6-311+G(d,p) level of theory. To understand the atmospheric implications of butadienes, the obtained rate coefficients have been compared with 1,3-butadiene and 2-methyl-1,3-butadiene (isoprene). Atmospheric lifetimes and global warming potentials of these butadienes are discussed.


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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/128696
Appears in Collections:气候减缓与适应

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作者单位: 1.Samrat Ashok Technol Inst, Dept Appl Chem, Vidisha 464001, India
2.Indian Inst Technol Madras, Dept Chem, Chennai 600036, Tamil Nadu, India

Recommended Citation:
Vijayakumar, S.,Rajakumar, B.. Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2,3-dimethyl-1,3-butadiene in gas phase[J]. INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY,2019-01-01,58(2):209-218
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