Effects of hydroxychromone rings with chalcogen atoms on ESIPT for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl) thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one derivatives: A theoretical study

Inspired by fascinating photochemical and photophysical characteristics of novel organic molecules with chalcogenide substitution, this study focuses on exploring the effects of atomic electronegativity of chalcogens (O, S, and Se) on hydrogen bond interactions and proton transfer reaction mechanisms for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one (FT). By comparing structural changes and infrared (IR) spectra, combined with preliminary detection of hydrogen bond interaction by core-valence bifurcation (CVB) index, we conclude S1-state hydrogen bond is strengthened, which is favorable for occurrence of ESIPT reaction. Charge recombination and constructed potential energy surfaces (PESs) reveal atomic electronegativity has a regulatory effect on ESIPT behavior for FT derivatives.