Abstract
This work mainly focuses on exploring excited state hydrogen bond interactions and excited state intramolecular proton transfer (ESIPT) behaviors for the novel excitation wavelength dependent emission BH-BA fluorophore. Given substitutions of different push and pull electron groups could largely affect molecular properties, we also investigate BH-NH2 and BH-CF3 derivatives incidentally. Via probing into photo-induced hydrogen bonding effects, we infer O4-H5···N6 plays a more dominant role. Photo-related charge redistribution further reveal the ESIPT trend. Constructing potential energy surfaces (PESs), we elucidate the substituent-related ESIPT behavior only proceeds along with O4-H5···N6 hydrogen bonding wire rather than the O1-H2···N3 one.
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