Quantum Chemical Study of Ground-State Merocyanine 540 Model Compounds

摘要

The merocyanine 540 (MC540) model compounds have been studied using the ab initio Hartree-Fock method and the density functional theory. The standard 6-31G(d,p) basis set was employed in the calculations. The predicted molecular parameters, dipole moments, and vibrational frequencies reveal the important characteristics of this system for which experimental data is scarce. The calculated properties of this model system and its derivatives allow for an explanation of the experimentally observed effect of salts on the absorption peaks of the merocyanine molecule.