Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example
Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example
复制标题
DOI：
10.1021/jz201552x
复制
发表时间：
2012-02-16
影响因子：
5.7
通讯作者：
Adamo, Carlo
中科院分区：
文献类型：
--
作者：
Jacquemin, Denis;Bremond, Eric;Adamo, Carlo
染料颜色的精确模拟对理论家来说仍然是一个重大挑战，特别是由于人眼的敏感性，它能够区分与微小能量变化相对应的色调变化。利用含时密度泛函理论和两种杂化泛函，模拟了两种蒽醌衍生物（溶剂蓝35和溶剂绿色3）在环己烷中的溶剂化振动分辨吸收光谱.与最近的实验比较表明，欧米茄B 97 X-D/6-31++G（d，p）方法对这些结构的效率。微观振动耦合的染料上的宏观色坐标的影响进行了量化。这项工作揭示了这些耦合的关键作用，因此在从纯粹的从头算模型建模人类感知的颜色方面又向前迈进了一步。
The accurate simulation of the dye colors remains a significant challenge for theoreticians, notably due to the sensitivity of the human eyes that are able to distinguish variations of hues corresponding to trifling energetic shifts. Using time-dependent density functional theory and two hybrid functionals, we have simulated vibrationally resolved absorption spectra of two anthraquinone derivatives (solvent blue 35 and solvent green 3) solvated in cyclohexane. Comparisons with recent experiments demonstrate the efficiency of the omega B97X-D/6-31++G(d,p) approach for these structures. The impact of microscopic vibronic couplings on the macroscopic chromatic coordinates of the dyes is quantified. This work unravels the key role of these couplings and is consequently a step further in the modeling of human-perceived colors from purely ab initio models.