In this study,the interaction between TPE-Ph COF and ammonia molecules,as well as the mechanism of fluorescence detection of ammonia,were comprehensively investigated using density functional theory(DFT)and time-depen...In this study,the interaction between TPE-Ph COF and ammonia molecules,as well as the mechanism of fluorescence detection of ammonia,were comprehensively investigated using density functional theory(DFT)and time-dependent density functional theory(TD-DFT).It was found that the binding between TPE-Ph COF and ammonia molecules occurs primarily through coordination bonds or hydrogen bonds.Specifically,the formation of coordination bonds significantly changes the intramolecular charge transfer of TPE-Ph COF,leading to fluorescence quenching.Computational analysis revealed the changes in electron and hole distributions upon the binding of ammonia to TPE-Ph COF,as well as the competition between nonradiative and radiative transitions during the photophysical processes,thereby elucidating the intrinsic mechanism of fluorescence response.展开更多
文摘In this study,the interaction between TPE-Ph COF and ammonia molecules,as well as the mechanism of fluorescence detection of ammonia,were comprehensively investigated using density functional theory(DFT)and time-dependent density functional theory(TD-DFT).It was found that the binding between TPE-Ph COF and ammonia molecules occurs primarily through coordination bonds or hydrogen bonds.Specifically,the formation of coordination bonds significantly changes the intramolecular charge transfer of TPE-Ph COF,leading to fluorescence quenching.Computational analysis revealed the changes in electron and hole distributions upon the binding of ammonia to TPE-Ph COF,as well as the competition between nonradiative and radiative transitions during the photophysical processes,thereby elucidating the intrinsic mechanism of fluorescence response.
