Interaction of SO2 and SO3 on terthiophene (as a model of polythiophene gas sensor): DFT calculations

Abstract The interaction of sulfur dioxide (SO 2 ) and sulfur trioxide (SO 3 ) has been studied with terthiophene (as a model of polythiophene, denoted as 3PT) using density functional theory (DFT) at B3LYP/6-31+G(d) level of theory and the results were compared to the non-DFT at M06-2X/6-31+G(d) level of theory. Quantum chemical analysis has been done to study on frontier molecular orbitals assuming that, the orbital energy of 3PT changes upon interaction with SO 2 and SO 3 . The interaction energies of SO 2 and SO 3 on 3PT at optimized configurations achieved −10.4 and −22.6 kJ mol −1 respectively.

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