3 years ago

Theoretical insights into the ESIPT process for π‐conjugated benzimidazole compounds

Guang Yang, Yusheng Wang, Dapeng Yang


Two active benzimidazole derivatives (1 and 2 compounds) [J. Org. Chem. 2017, 82, 12173.] have been selected to explore their excited state dynamical properties. Spectroscopic studies about excited state intramolecular proton transfer (ESIPT) of 1 and 2 compounds have been investigated in details. Combing the density functional theory and time‐dependent density functional theory methods, we theoretically analyze the hydrogen bond properties for 1 and 2 compounds. Using atoms in molecules methodology, we confirm the formation of intramolecular hydrogen bond in the S0 state. Further, the primary bond lengths, bond angles, and the infrared vibrational spectra involved in hydrogen bond moieties have been analyzed revealing that the intramolecular hydrogen bonds are strengthened in the S1 state. Analyses about frontier molecular orbitals theory prove that the ESIPT process could be facilitated by charge transfer upon the photoexcitation. Based on constructing potential energy curves of both S0 and S1 states, we provide the excited state dynamical overall perspective about ESIPT mechanism for both 1 and 2 compounds. This work not only clarifies the ESIPT mechanism for 2 novel active benzimidazole derivatives 1 and 2 compounds but also makes contributions for the applications of such kinds of systems.

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