title: Experimental and Theoretical Investigations on the Reaction of 1,3-Butadiene with Cl Atom in the Gas Phase.
abstract: 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.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Madras , Chennai 600036, India.
authors.forename: S
authors.initials: S
authors.lastname: Vijayakumar
authors.affiliation: Department of Chemistry, Indian Institute of Technology Madras , Chennai 600036, India.
authors.forename: B
authors.identifier: http://orcid.org/0000-0002-3344-5159
authors.initials: B
authors.lastname: Rajakumar