Journal Details

1. Experimental and theoretical investigations on the reaction of 1,3-butadiene with Cl atom in the gas phase..

S. Vijayakumar & B. Rajakumar  Phys. Chem, 2017, 121, 1976−84

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.