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Elsevier, Chemical Physics Letters, (618), p. 24-29

DOI: 10.1016/j.cplett.2014.09.025



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Optical properties of anthocyanins in the gas phase

Journal article published in 2014 by Xiaochuan Ge, Arrigo Calzolari, Stefano Baroni ORCID
This paper is available in a repository.
This paper is available in a repository.

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The gas-phase optical properties of the six most common anthocyanins are studied using time-dependent density-functional theory. Different anthocyanins are classified into three groups, according to the number of low-frequency peaks displayed in the UV–vis spectrum. This behavior is analyzed in terms of one-electron transitions and interaction effects, the latter being rationalized using a suitable double-pole model. Moving from PBE to hybrid exchange-correlation functionals results in a hypsochromic shift of the optical gap. While the colors thus predicted do not quite match those observed in solution, thus highlighting the importance of solvation effects, adoption of hybrid functionals remarkably determines a greater chromatic uniformity of different molecules, in qualitative agreement with experimental evidence in acidic solutions.