研究目的
Investigating the solvent effect on the electronic absorption and emission spectra of the 3ADHC dye molecule and estimating its ground and excited state dipole moments using solvatochromic shift methods and computational techniques.
研究成果
The excited state dipole moment (μe) of 3ADHC is found to be greater than its ground state dipole moment (μg), indicating that the molecule is more polar in the excited state. The increase in dipole moment in the excited singlet state ranges between 3.93 – 8.60D. The ground and excited state dipole moments are parallel to each other, and the influence of hydrogen-bond acceptor (HBA) is more significant than hydrogen-bond donor (HBD) for absorption process, emission process, and Stokes shift.
研究不足
The discrepancies observed between theoretical and experimental values of ground state dipole moments may be due to the approximations made in the methods used. The theoretical value of ground state is evaluated in gas phase, which might not fully account for solvent effects.