Theoretical study of the electronic spectra of azobenzene dyes

Chen, P.C.; Chieh, Yu-Chih; Wu, Jianming

doi:10.1016/j.theochem.2004.10.012

Cited by 28 publications

(13 citation statements)

References 22 publications

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“…The linear correlation yields R of 0.93 and 0.96, and residual MAE of 13.2 nm (0.11 eV) and 10.9 (0.09 eV), for PBE0 and CAM-B3LYP, respectively. One can compare these correlation coefficients to the R = 0.82 value obtained by Chen et al [18] for the TD-B3LYP/ccpVDZ simulation of the optical properties of 43 AB dyes. The significantly better R obtained here probably originates in the selection of a diffusecontaining basis set and the use of an adequate environmental model.…”

Section: The π → π Bandmentioning

confidence: 81%

Absorption spectra of azobenzenes simulated with time‐dependent density functional theory

Jacquemin

Preat

Perpète

et al. 2011

Int J of Quantum Chemistry

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Using time-dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C-PCM-CAM-B3LYP/6-311+G(d,p)// C-PCM-B3LYP/6-311G(d,p) approach represents an effective compromise between chemical accuracy and computational cost. In a second stage, we have compared the theoretical and experimental transition energies for 46 n → π and 141 π → π excitations. For the full set, that spans over a 302-565 nm domain, we obtained a mean absolute deviation of 13 nm (0.10 eV) and a linear correlation coefficient of 0.95, illustrating the accuracy of our approach, though some significant outliers pertained. In a last step, the ABSORPTION SPECTRA OF AZOBENZENES SIMULATED WITH TD-DFTimpact of several modifications, that is, trans/cis isomerization, variation of the acidity of the medium and azo/hydrazo tautomerism have been modeled with two functionals.

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Section: The π → π Bandmentioning

confidence: 81%

Absorption spectra of azobenzenes simulated with time‐dependent density functional theory

Jacquemin

Preat

Perpète

et al. 2011

Int J of Quantum Chemistry

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show abstract

“…The Dunning correlation-consistent polarized valence double-n (cc-pVDZ) basis set was employed for all elements. This basis set was found to give good results when used for dye molecules treatment (Chen and Chieh 2003;Chen et al 2005;Fonseca et al 2008;Matsuura et al 2008). Calculations were carried out using Gaussian 03 set of programs (Frisch et al 2003).…”

Section: Computational Proceduresmentioning

confidence: 99%

Lignin selective dyes: quantum-mechanical study of their characteristics

Perdih

2011

Cellulose

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The mechanism of dye-bonding to the lignin component of the fibre was checked using the quantum-mechanical and crystallographic approach. The calculated data support the conclusion that for the selectivity of cationic dyes for lignin, a high partial negative charge on accessible substituents on the periphery of the molecule is the most important, but not an exclusive factor. Besides the delocalized positive charge, what is also important for the interaction of a dye with hemicellulose, is the dye's ability to be involved in hydrogen bonds, whereas for the interaction with lignin also its ability of stacking to it.

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“…Indeed, typically selected variables (bond lengths, number of hydrogen bonds, etc.) in the field of dye design are highly familydependent [34,62]. It is also worth to point out that Eq.…”

Section: Multi-linear Regressions For the Entire Data Setmentioning

confidence: 99%