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Issue 28, 2019
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Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

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Abstract

We present a combined theoretical and experimental study on the UV-vis spectra of enol–keto (EK) and keto–keto (KK) tautomeric forms of curcumin dissolved in aqueous solution. Solvent effects have been investigated by resorting to the implicit polarizable continuum model (QM/PCM) and non-polarizable and fully polarizable QM/MM approaches, the latter based on the fluctuating charges (FQ) force-field. In particular, all methods are challenged to rationalize the contribution of conformational, electrostatic and polarization effects in the calculation of the vertical excitation spectra of curcumin tautomers. The obtained results highlight that for both tautomers specific solute–solvent hydrogen-bond interactions play a minor role with respect to conformational and electrostatic effects.

Graphical abstract: Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

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Article information


Submitted
14 Feb 2019
Accepted
18 Jun 2019
First published
18 Jun 2019

Phys. Chem. Chem. Phys., 2019,21, 15504-15514
Article type
Paper

Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

A. Puglisi, T. Giovannini, L. Antonov and C. Cappelli, Phys. Chem. Chem. Phys., 2019, 21, 15504
DOI: 10.1039/C9CP00907H

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