Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 113, Issue 5, Pages 274-280Publisher
SPRINGER
DOI: 10.1007/s00214-005-0668-6
Keywords
cationic dyes; Zindo; time-dependent calculations; IEF-PCM
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We present a quantum-mechanical study on the solvent effects in the structure and electronic spectra of some cationic dyes: acridine orange, proflavine, safranine, neutral red, thionine and methylene blue. The geometry optimizations were carried out with the AM1 and DFT (with B3LYP functional) methods and the theoretical spectra of the dyes under study were obtained with ZINDO time-dependent methods (TD-DFT and TD-HF). The solvation methodology adopted was the integral equation formulation (IEF) version of the polarizable continuum model (PCM).
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