Department of Chemistry, University of Central Florida, P.O. Box 162366, Orlando, Florida 32816-2366, USA.
J Phys Chem A. 2011 Feb 24;115(7):1186-93. doi: 10.1021/jp1074253. Epub 2011 Feb 3.
Herein, we report on the experimental and theoretically study of the linear absorption, electronic circular dichroism (ECD) spectra, as well as the two-photon absorption circular-linear dichroism measurements of three different chiral azo derivatives in dimethylsulfoxide solution. Using potential energy surfaces and frontier orbital analysis, we established the most stable conformation for each molecule and elucidated their different electronic transitions. Our theoretical calculations allowed us to unambiguously identify the spectral position of such transitions and correlate them with the spectral profiles observed in the two-photon absorption spectra. To further elucidate the characteristics of the main electronic transitions in terms of spectral shape and position, we carried out measurements of the polarization dependent two-photon absorption cross sections and determined the two-photon circular-linear dichroism spectra of these azo dyes.
在此，我们报告了三种不同手性偶氮衍生物在二甲基亚砜溶液中的线性吸收、电子圆二色性（ECD）光谱以及双光子吸收圆-线二色性测量的实验和理论研究。通过势能面和前沿轨道分析，我们确定了每个分子的最稳定构象，并阐明了它们不同的电子跃迁。我们的理论计算能够明确识别这些跃迁的光谱位置，并将其与双光子吸收光谱中观察到的光谱轮廓相关联。为了进一步阐明主要电子跃迁的光谱形状和位置特征，我们进行了偏振相关的双光子吸收截面测量，并确定了这些偶氮染料的双光子圆-线二色性光谱。
