Abstract
This paper is devoted to the development and application of an effective computational approach for the prediction of band broadening in the electronic spectra of semi-flexible organic molecules in solution. The protocol is based on DFT, TD-DFT, and PCM computational techniques and attempts to take into account the three main contributions tuning electronic spectra, namely vibronic transitions, conformational equilibria, and solvent relaxation. The whole procedure has been implemented in the Gaussian code and has been tested for the interpretation of the spectroscopic behaviour of a betainic dye and a series of charged dyes, containing one methyl-pyridinium or quinolinium group and a flexible moiety. The results provide a comprehensive picture of solvatochromic effects and offer a reliable answer to the open problem of the origin of band broadening in the target semi-flexible dyes.
| Original language | English |
|---|---|
| Pages (from-to) | 26963-26973 |
| Number of pages | 11 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 16 |
| Issue number | 48 |
| DOIs | |
| Publication status | Published - 19 Nov 2014 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution : Cationic chromophores as test cases. / Benassi, Enrico; Cappelli, Chiara; Carlotti, Benedetta; Barone, Vincenzo.
In: Physical Chemistry Chemical Physics, Vol. 16, No. 48, 19.11.2014, p. 26963-26973.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution
T2 - Cationic chromophores as test cases
AU - Benassi, Enrico
AU - Cappelli, Chiara
AU - Carlotti, Benedetta
AU - Barone, Vincenzo
PY - 2014/11/19
Y1 - 2014/11/19
N2 - This paper is devoted to the development and application of an effective computational approach for the prediction of band broadening in the electronic spectra of semi-flexible organic molecules in solution. The protocol is based on DFT, TD-DFT, and PCM computational techniques and attempts to take into account the three main contributions tuning electronic spectra, namely vibronic transitions, conformational equilibria, and solvent relaxation. The whole procedure has been implemented in the Gaussian code and has been tested for the interpretation of the spectroscopic behaviour of a betainic dye and a series of charged dyes, containing one methyl-pyridinium or quinolinium group and a flexible moiety. The results provide a comprehensive picture of solvatochromic effects and offer a reliable answer to the open problem of the origin of band broadening in the target semi-flexible dyes.
AB - This paper is devoted to the development and application of an effective computational approach for the prediction of band broadening in the electronic spectra of semi-flexible organic molecules in solution. The protocol is based on DFT, TD-DFT, and PCM computational techniques and attempts to take into account the three main contributions tuning electronic spectra, namely vibronic transitions, conformational equilibria, and solvent relaxation. The whole procedure has been implemented in the Gaussian code and has been tested for the interpretation of the spectroscopic behaviour of a betainic dye and a series of charged dyes, containing one methyl-pyridinium or quinolinium group and a flexible moiety. The results provide a comprehensive picture of solvatochromic effects and offer a reliable answer to the open problem of the origin of band broadening in the target semi-flexible dyes.
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U2 - 10.1039/c4cp03419h
DO - 10.1039/c4cp03419h
M3 - Article
VL - 16
SP - 26963
EP - 26973
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 48
ER -