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Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2,3-dimethyl-1,3-butadiene in gas phase
Vijayakumar, S.1; Rajakumar, B.2
发表日期2019
ISSN0376-4699
EISSN0019-5103
卷号58期号:2页码:209-218
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.


WOS研究方向Chemistry
来源期刊INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/92591
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
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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],2019,58(2):209-218.
APA Vijayakumar, S.,&Rajakumar, B..(2019).Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2,3-dimethyl-1,3-butadiene in gas phase.INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY,58(2),209-218.
MLA Vijayakumar, S.,et al."Experimental and theoretical investigations on the photo-oxidation reaction of OH radicals with 2,3-dimethyl-1,3-butadiene in gas phase".INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY 58.2(2019):209-218.
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