Add time:07/30/2019         Source:sciencedirect.com

In this present work, combing density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we investigate a novel white light material 2,2′-(thiazolo[5,4-d]thiazole-2,5-diyl)bis(4-tert-butylphenol) (t-HTTH) about its dual intramolecular hydrogen bonding behaviors and relative excited state intramolecular proton transfer (ESIPT) process in detail. Via testing functional and basis set, the DFT//TDDFT/MPW1PW91/6–311+G(d,p) theoretical level has been decided in three kinds of solvents (cyclohexane (CYH), dichloromethane (DCM) and toluene (Tol)), which can well reappear experimental phenomenon. Exploring molecular electrostatic potential (MEP), primary bond lengths, bond angles and infrared (IR) vibrational spectra for t-HTTH system in both S0 and S1 states, we find the double hydrogen bonds O1-H2···N3 as well as O4-H5···N6 should be strengthened in the S1 state. Investigating the photo-excitation process, we find that the S0 → S1 transition corresponds to charge transfer, which provides the driving force for ESIPT. And analyses about frontier molecular orbitals (MOs) and relative energy gaps between HOMO and LUMO orbitals, we deduced the ESIPT process may occur more likely in nonpolar solvents. Constructing potential energy curves, we reveal that the ESIPT reaction results in the dynamic equilibrium in S1 state between forward and backward processes, which facilitates white light. We not only clarify the excited state hydrogen bond dynamical behavior of t-HTTH material, but also elaborate the ESIPT mechanism and explain previous experimental phenomenon reasonably.

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