El-Mansy M A M
Molecular Modeling Simulation Group, Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2017 Aug 5;183:284-290. doi: 10.1016/j.saa.2017.04.047. Epub 2017 Apr 20.
Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.
使用傅里叶变换红外光谱分析以及利用高斯09软件的密度泛函理论/ B3LYP方法，对靛蓝胭脂红（IC）异构体进行了结构和振动光谱研究。高斯可视化5程序已被用于对振动光谱进行详细解释。红外光谱的模拟与观察到的光谱模式总体上非常吻合。通过密度泛函理论/ B3LYP方法在SDD基组水平上研究了原子电荷、分子静电势、最高占据分子轨道-最低未占据分子轨道、非线性光学性质、一阶超极化率和热力学性质的穆利肯布居分析。在相同理论水平下使用高斯和3计算态密度光谱（DOS）。分子建模证实，态密度光谱是迄今为止区分两种IC异构体的最重要工具。此外，IC异构体（顺式异构体）在制造非线性光学和光电器件（如太阳能电池）方面显示出广泛的适用性。
