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.

受硫族化合物取代的新型有机分子迷人的光化学和光物理特性的启发，本研究重点探索硫族元素（O、S和Se）的原子电负性对氢键相互作用和质子转移反应机制的影响3-羟基-2-(5-(5-(5-(3-羟基-4-氧代-4H-苯并吡喃-2-基)噻吩-2-基)噻吩-2-基)噻吩-2-基) -4H-铬-4-一（FT）。通过比较结构变化和红外（IR）光谱，结合核价分叉（CVB）指数初步检测氢键相互作用，我们得出S₁态氢键增强，有利于ESIPT反应的发生。电荷复合和构造势能面（PES）揭示原子电负性对 FT 衍生物的 ESIPT 行为具有调节作用。