The simulation of the color optical properties of molecular dyes in liquid solution requires the calculation of time evolution of the solute absorption spectra fluctuating in the solvent at finite temperature. Time-averaged spectra can be directly evaluated by combining ab initio Car-Parrinello molecular dynamics and time-dependent density functional theory calculations. The inclusion of hybrid exchange-correlation functionals, necessary for the prediction of the correct transition frequencies, prevents one from using these techniques for the simulation of the optical properties of large realistic systems. Here we present an alternative approach for the prediction of the color of natural dyes in solution with a low computational cost. We applied this approach to representative anthocyanin dyes: the excellent agreement between the simulated and the experimental colors makes this method a straightforward and inexpensive tool for the high-throughput prediction of colors of molecules in liquid solvents.
|Titolo:||Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution|
|Autori:||Ge, Xiaochuan; Timrov, Iurii; Binnie, Simon; Biancardi, Alessandro; Calzolari, Arrigo; Baroni, Stefano|
|Data di pubblicazione:||2015|
|Digital Object Identifier (DOI):||10.1021/acs.jpca.5b01272|
|Appare nelle tipologie:||1.1 Journal article|