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Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

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Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa, Italy
Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy
§ Istituto per i Processi Chimico-Fisici (IPCF-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy
Cite this: J. Chem. Theory Comput. 2013, 9, 10, 4507–4516
Publication Date (Web):September 11, 2013
Copyright © 2013 American Chemical Society

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    The spectroscopic properties of the organic chromophore 4-naphthoyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine (NfO-TEMPO-Me) in toluene solution are explored through an integrated computational strategy combining a classical dynamic sampling with a quantum mechanical description within the framework of the time-dependent density functional theory (TDDFT) approach. The atomistic simulations are based on an accurately parametrized force field, specifically designed to represent the conformational behavior of the molecule in its ground and bright excited states, whereas TDDFT calculations are performed through a selected combination of hybrid functionals and basis sets to obtain optical spectra closely matching the experimental findings. Solvent effects, crucial to obtaining good accuracy, are taken into account through explicit molecules and polarizable continuum descriptions. Although, in the case of toluene, specific solvation is not fundamental, the detailed conformational sampling in solution has confirmed the importance of a dynamic description of the molecular geometry for a reliable description of the photophysical properties of the dye. The agreement between theoretical and experimental data is established, and a robust protocol for the prediction of the optical behavior of flexible fluorophores in solution is set.

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    The complete parameter files in GROMACS4.5.4 format, the velocity autocorrelation function of the dye throughout the MD simulation, and the dependence of the TDDFT calculation on the explicit solvent shell radius Rcut are provided. This information is available free of charge via the Internet at

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