In this paper the equilibrium between the two ground state forms of TRITC in solvents ofdifferent polarity has been studied by means of state of the art DFT calculations using thepolarizable continuum model (PCM) for including bulk solvent effects. TD-DFT/PCMcalculations have been used to calculate vertical excitation energies and the UV-Vis spectra ofTRITC has been interpreted in terms of the equilibrium between different forms, which ismodulated by the microenvironment embedding the molecule. We show that the most intenseabsorption bands are sensitive to solute–solvent interactions and provide a distinctive signature ofspecific interactions. The good agreement with experimental data makes our approach suitable tostudy and monitor modifications of the chemical environment of fluorophores in differentsolutions as well as in interaction with biological systems and nanoparticles.
Unraveling Solvent Effects on the Electronic Absorption Spectra of TRITC Fluorophore in Solution: a Theoretical TD-DFT/PCM study / Pedone, Alfonso; V., Barone. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - ELETTRONICO. - 12:11(2010), pp. 2722-2729. [10.1039/b923419e]
Unraveling Solvent Effects on the Electronic Absorption Spectra of TRITC Fluorophore in Solution: a Theoretical TD-DFT/PCM study
PEDONE, Alfonso;
2010
Abstract
In this paper the equilibrium between the two ground state forms of TRITC in solvents ofdifferent polarity has been studied by means of state of the art DFT calculations using thepolarizable continuum model (PCM) for including bulk solvent effects. TD-DFT/PCMcalculations have been used to calculate vertical excitation energies and the UV-Vis spectra ofTRITC has been interpreted in terms of the equilibrium between different forms, which ismodulated by the microenvironment embedding the molecule. We show that the most intenseabsorption bands are sensitive to solute–solvent interactions and provide a distinctive signature ofspecific interactions. The good agreement with experimental data makes our approach suitable tostudy and monitor modifications of the chemical environment of fluorophores in differentsolutions as well as in interaction with biological systems and nanoparticles.
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