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:||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|