Donor–Pyrene–Acceptor Distance-Dependent Intramolecular Charge-Transfer Process: A State-Specific Solvation Preferred to the Linear-Response Approach
Dipanwita Jana, Sankar Jana
Abstract
, in acetonitrile), higher excited-state dipole moments (11.7-16.8 Debye, in acetonitrile), higher possibilities of highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) electronic transitions, etc., which support the occurrence of the excited-state ICT process. Here, we demonstrate how to increase the efficiency of the ICT process and also tune the ICT fluorescence maximum. We find that with a variation of the D-A distance, studied molecules show a noticeable effect on the spectroscopic and molecular properties such as the position of absorption and fluorescence band maxima, Stokes' shift, dipole moment, light-harvesting, and ICT properties. We also show that the SS solvation approach is more supportive than the LR method to the ICT process.