Cervantes-Navarro Francisco, Glossman-Mitnik Daniel
NANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31109, Mexico.
Chem Cent J. 2012 Jul 18;6(1):70. doi: 10.1186/1752-153X-6-70.
Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package.
Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed. The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra.
The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased.
使用高斯03软件包对靛蓝染料分子及其带有氯（Cl）、硫（S）、硒（Se）和溴（Br）取代基的衍生物进行了理论分析，以及对半靛蓝分子进行了分析。
计算基于密度泛函理论（DFT）框架，采用了Becke三参数 - Lee - Yang - Parr（B3LYP）泛函，并使用了6 - 31 G(d,p)基组。采用相同基组的组态相互作用单重态（CIS）方法对激发态进行分析并获取发射光谱。
所呈现的吸收光谱和发射光谱受取代位置的影响。当分子中的氢原子被Cl或Br取代时，相对于靛蓝分子，观察到吸收和发射能量几乎没有变化；然而，当N被S或Se取代时，吸收和发射能量增加。
