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research article

Optical properties of anthocyanins in the gas phase

Ge, Xiaochuan
•
Calzolari, Arrigo
•
Baroni, Stefano
2015
Chemical Physics Letters

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. (C) 2014 Elsevier B.V. All rights reserved.

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Type
research article
DOI
10.1016/j.cplett.2014.09.025
Web of Science ID

WOS:000346155900006

Author(s)
Ge, Xiaochuan
Calzolari, Arrigo
Baroni, Stefano
Date Issued

2015

Publisher

Elsevier

Published in
Chemical Physics Letters
Volume

618

Start page

24

End page

29

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IMX  
Available on Infoscience
February 20, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/111290
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