Gas phase hydroxyl radical reaction with 3,4-Dichloro-1,2,5-thiadiazole in the temperature range of 265–353 K: A kinetic and theoretical study

Abstract

Kinetic studies for the gas phase reaction of OH radical with 3,4-Dichloro-1,2,5-thiadiazole has been performed using the laser photolysis – laser induced fluorescence technique. The rate coefficients were measured over the temperature range of 265–353 K and at a total pressure of~ 40 Torr of N2. The bimolecular rate coefficients obtained was fitted to the expression k(T)expt=(1.38 ± 0.91) × 10−13 exp[(903 ± 128)/T] cm3 molecule−1 s−1. Theoretical rate coefficients were also evaluated using the energy grained master equation solver which uses energies and structures of transition states and complexes calculated by ab initio method at G4MP2//M06-2X/6-311++G(d,p) level of theory. The reaction shows weak inverse temperature dependence.