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 optimiza- tions 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 and 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).
The effects of solvation in the theoretical spectra of cationic dyes
MENNUCCI, BENEDETTA;TOMASI, IACOPO;
2005-01-01
Abstract
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 optimiza- tions 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 and 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).File in questo prodotto:
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