Excited state processes in nitrile-substituted 2-(oxazolinyl)-phenols in gas and implicit solvents: A computational study

Abstract

In this work, ground and excited state properties of two nitrile-substituted 2-(oxazolinyl)-phenols in the gas phase, and in two implicit solvents (cyclohexane and methanol) are reported. Computational studies comprising of static calculations at density functional theory (DFT) and ab initio, and non-adiabatic dynamics at DFT levels are performed. The implicit solvent has little influence on the proton transfer (PT) timescale in the S1 state and an average PT time of ∼11–15 fs is predicted. Following PT, non-radiative decay channels are explored and these channels are found to be more probable in the gas and cyclohexane than in methyl alcohol.