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

Kinetic studies for the gas phase reaction of hydroxyl radical with tetrahydrothiophene, tetrahydrofuran, thio-phene 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 suit-ability. 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.

Automated summary

Kinetic studies were performed using computational methods to investigate the gas phase reaction between hydroxyl radical and tetrahydrothiophene, tetrahydrofuran, thio-phene, and furan. Rate coefficients were evaluated using the energy grained master equation solver based on energies of transition states and complexes calculated at G4MP2 level of theory. Different methods were used to optimize the structures and study their effectiveness and suitability. Theoretical rate coefficients were compared with experimental values, and the suitability of the method was discussed. It was observed that thiophene and furan exhibited multi-reference character, while tetrahydrothiophene and tetrahydrofuran results were reproduced with single reference methods.