he solvatochromic behaviour of a series of indocyanine dyes (Dyes I-VIII) was investigated by quantum chemical calculations. The effect of the polymethine chain length and of the indolenine structure has been satisfactorily reproduced by semiempirical Pariser-Parr-Pople (PPP) calculations. The solvatochromism of 3,3,3',3'-tetramethyl-NN'-diethylindocarbocyanine iodide (Dye I) has been deeply investigated within the ab initio time-dependent density functional theory (TD-DFT) approach. Dye I undergoes non polar solvation and a linear correlation has been individuated between absorption shifts and refractive index. Computed absorption lambda(max) and oscillator strengths obtained by TD-DFT are in good agreement with the experimental data.
Solvent effect on indocyanine dyes: A computational approach
FERRARI, Anna Maria;BAROLO, CLAUDIA;VISCARDI, Guido;CAPUTO, Giuseppe;COLUCCIA, Salvatore
2006-01-01
Abstract
he solvatochromic behaviour of a series of indocyanine dyes (Dyes I-VIII) was investigated by quantum chemical calculations. The effect of the polymethine chain length and of the indolenine structure has been satisfactorily reproduced by semiempirical Pariser-Parr-Pople (PPP) calculations. The solvatochromism of 3,3,3',3'-tetramethyl-NN'-diethylindocarbocyanine iodide (Dye I) has been deeply investigated within the ab initio time-dependent density functional theory (TD-DFT) approach. Dye I undergoes non polar solvation and a linear correlation has been individuated between absorption shifts and refractive index. Computed absorption lambda(max) and oscillator strengths obtained by TD-DFT are in good agreement with the experimental data.File | Dimensione | Formato | |
---|---|---|---|
Eur. J. Inorg. Chem. 2006, 2839–2849.pdf
Accesso riservato
Descrizione: PDF Editoriale
Tipo di file:
PDF EDITORIALE
Dimensione
245.46 kB
Formato
Adobe PDF
|
245.46 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.