Novel Ferrocene‐Appended β‐Ketoimines and Related BF₂Derivatives with Significant Aggregation‐Induced Emission and Second‐Order Nonlinear Optical Properties

A series of new β-ketoimines containing a ferrocene moiety and their BF2 complexes have been synthesized structurally characterized. The solvatochromism the was studied, putting in evidence redshift with increasing solvent polarity. This positive can be attributed to more polarized excited state compared ground state, due intramolecular charge transfer (ICT) transitions. exhibited weak emission, attributable excited-state proton (ESIPT) phenomenon. ESIPT effect is suppressed upon restriction keto-enamine tautomerism, induced addition BF3⋅OEt2, which afforded related complexes, characterized by an enhancement fluorescence through ICT effect. Both significant aggregation-induced emission behavior mixtures CH3CN/H2O, rotation aggregated state. frontier molecular orbital levels, ground- dipole moments (μg μe), origin electronic absorption spectra were studied time-dependent DFT calculations. second-order nonlinear optical (NLO) properties determined electric-field-induced second-harmonic generation technique. μβ1907 values increased formation mainly ground-state moment. results presented here reveal that some these novel compounds are excellent multifunctional candidates for NLO luminescence applications.