Orbital Polarization-Dependent Fragment Twist-Induced Intramolecular Electric-Field-Driven Charge Transfer

Defects, such as twisting, in fused aromatic hydrocarbons disrupt the plane of the π orbital. The twisted structure induces an electric field in the system and affects the spectra. In this work, theoretical studies show that the intramolecular electric field within a distinctly twisted structure is larger than that of other molecules. In addition, the spectral study shows that the degree of charge transfer and the magnetic transition dipole in the electrostatic potential extremum region of the molecular electric field were significantly improved, which affected the optical absorption and chiral optical behavior of the molecule. The discovery of this theoretical regulation law will provide a solid foundation for the electric-field-induced regulation of optical properties and will promote the precise design and synthesis of optoelectronic molecules with inner electric fields.