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Experimental and Theoretical Investigations on the Reaction of 1,3-Butadiene with Cl Atom in the Gas Phase
Siripina Vijayakumar,
Published in American Chemical Society
PMID: 28186753
Volume: 121
Issue: 9
Pages: 1976 - 1984
Temperature dependent rate coefficients for the reaction of Cl atom with 1,3-butadiene were measured over the temperature range 269-363 K relative to its reaction with isoprene and 1-pentene. Theoretical calculations were performed for the title reaction using CVT/SCT in combination with CCSD(T)/6-31+G (d,p)//MP2/6-311+G(2df,2p) level of theory, to complement our experimental measurements. The test molecule would survive for 1 h in the atmosphere, and therefore, it can be considered as a very short-lived compound. 1,3-Butadience cannot contribute to global warming as it is very short-lived. However, 4 ppm of ozone is estimated to be formed by the test molecule, which can be considered to be reasonably significant. (Figure Presented). © 2017 American Chemical Society.
About the journal
JournalData powered by TypesetJournal of Physical Chemistry A
PublisherData powered by TypesetAmerican Chemical Society
Open AccessNo
Concepts (10)
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    Global warming
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    1 ,3-BUTADIENE
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    Rate coefficients
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    Temperature dependent
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    Temperature range
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    Theoretical calculations
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    Theoretical investigations
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