Molecular Orbital Computations in Dye Chemistry

摘要

The possibilities, problems and limitations for the use of various semiemprical molecular orbital methods to predict absorption and emission spectra of various types of organic dyes (laser dyes, e.g. coumarines and carbostyriles, probes for analytical and/or biochemical measurements, e.g. fluoresceins, and dyes for the D2T2 (dye diffusion by thermal transfer photocopying process, donor-substituted aromatics with dimeric malononitrile as accpptor) will be discussed. Although, especially for polycyclic (hetero)aromatic systems, the semiempirical methods give quite encouraging results, several pitfalls requiring a critical assessment of the reliability of any computational method will be presented. Finally, some examples of the effect of a proper treatment of environmental (Solvent) effects on the quality of the calculated transition energies will be given.