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).
Autori interni: | |
Autori: | HOMEM-DE-MELLO P; MENNUCCI B; TOMASI J; DA SILVA A.B.F |
Titolo: | The effects of solvation in the theoretical spectra of cationic dyes |
Anno del prodotto: | 2005 |
Digital Object Identifier (DOI): | 10.1007/s00214-005-0668-6 |
Appare nelle tipologie: | 1.1 Articolo in rivista |
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