A Combined Theoretical and Experimental Approach to the Study of the Structural and Electronic Properties of Curcumin as a Function of the Solvent |
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Authors: | Enrico Benassi Ferdinando Spagnolo |
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Institution: | (1) Department of Chemistry and Biochemistry, University of Maryland, College Park, MD 20742-2021, USA;(2) Center for Biomolecular Structure & Organization, University of Maryland, 1115 Biomolecular Sciences Bldg (#296), College Park, MD 20742-3360, USA; |
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Abstract: | Curcumin, a chemical compound present in the well-known Indian spice turmeric, has uses in many different fields ranging from
medicinal chemistry to the dye industry. Its poor water solubility, though, makes Curcumin difficult to handle, making it
less appealing for potential uses. The principal aim of this work is to perform a computational study of the structural and
electronic properties of Curcumin {IUPAC name: 1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione} in several solvents,
and a comparison with experimental data. Rotameric equilibria, vibrational and thermochemical analysis, and electronic absorption
spectra (with ab initio and semi-empirical methodologies) have been studied, both in vacuum and in three selected solvents. Different computational
techniques have been applied and the results compared. Combined approaches resulted in very satisfactory results. Interesting
results have emerged, which suggest subsequent investigations about the nature of the excited states and potential derivatives
of Curcumin that possibly have non-linear optical applications, as a π-core for innovative materials in laser engineering and photonics. |
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