Theoretical study on the gas phase hydroxyl radical reaction with tetrahydrothiophene, tetrahydrofuran, thiophene and furan

Abstract

Kinetic studies for the gas phase reaction of hydroxyl radical with tetrahydrothiophene, tetrahydrofuran, thiophene and furan has been performed using computational methods. Rate coefficients were evaluated using the energy grained master equation solver utilizing energies of transition states and complexes calculated at G4MP2 level of theory. Structures were optimized employing different methods to study their effectiveness and suitability. Theoretical rate coefficients were then compared with the experimental one and the suitability of the method is discussed. It has been observed that while tetrahydrothiophene and tetrahydrofuran results were reproduced with the single reference methods, thiophene and furan shows multi reference character.