Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.016 seconds
Bertolino, Chiara A.; Ferrari, Anna M.; Barolo, Claudia; Viscardi, Guido; Caputo, Giuseppe; Coluccia, Salvatore, E-mail: chiara.bertolino@unito.it2006
AbstractAbstract
[en] The 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-N,N'-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 λ max and oscillator strengths obtained by TD-DFT are in good agreement with the experimental data
Primary Subject
Source
S0301-0104(06)00421-6; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue