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.

Optical properties of anthocyanins in the gas phase / Ge, Xiaochuan; Calzolari, Arrigo; Baroni, Stefano. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 618:Jan(2015), pp. 24-29. [10.1016/j.cplett.2014.09.025]

Optical properties of anthocyanins in the gas phase

Ge, Xiaochuan;Calzolari, Arrigo;Baroni, Stefano
2015-01-01

Abstract

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.
2015
618
Jan
24
29
https://www.sciencedirect.com/science/article/abs/pii/S0009261414007957?via%3Dihub
Ge, Xiaochuan; Calzolari, Arrigo; Baroni, Stefano
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/14246
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