Computational Insights into Excited State Intramolecular Double Proton Transfer Behavior Associated with Atomic Electronegativity for Bis(2'-benzothiazolyl)hydroquinone.

ABSTRACT: Inspired by the distinguished regulated photochemical and photophysical properties of 2-(2'-hydroxyphenyl)benzazole derivatives, in this work, the novel bis(2'-benzothiazolyl)hydroquinone (BBTHQ) fluorophore is explored, looking at its photo-induced behaviors associated with different substituted atomic electronegativities, i.e., BBTHQ-SO, BBTHQ-SS and BBTHQ-Se compounds. From the structural changes, infrared (IR) vibrational variations and simulated core-valence bifurcation (CVB) indexes for the dual hydrogen bonds for the three BBTHQ derivatives, we see that low atomic electronegativity could be conducive to enhancing hydrogen bonding effects in the S₁ state. Particularly, the O₄-H₅⋯N₆ of BBTHQ-SO and the O₁-H₂⋯N₃

SUBMITTER: Zhao J 

PROVIDER: S-EPMC10458628 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature