Margar Sachin N, Rhyman Lydia, Ramasami Ponnadurai, Sekar Nagaiyan
Tinctorial Chemistry Group, Institute of Chemical Technology, Matunga, Mumbai 400019, India.
Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius.
Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 5;152:241-51. doi: 10.1016/j.saa.2015.07.064. Epub 2015 Jul 15.
A comprehensive approach based on the density functional theory method was used to elicit the molecular and photophysical properties of four difluoroboron analogs of curcumin. The ground state geometry optimization, vertical absorption and the first excited state optimization were carried out using the B3LYP/6-31G(d) method. The geometry of the molecules remains planar both in the ground and excited states. There is a good correlation between the observed absorption (maximum deviation of 8%) and emission wavelength (maximum deviation of 22%) with the computed values. Different polarizability parameters were computed and compared with urea. The values obtained for the difluoroboron dyes are larger than those of urea, suggesting considerable charge transfer characteristics of the first excited state. This is further supported by the significant difference in the dipole moment. The outcome of this work should be useful towards the industrial applications of these curcumin-based dyes.
采用基于密度泛函理论方法的综合方法来探究姜黄素的四种二氟硼类似物的分子和光物理性质。使用B3LYP/6 - 31G(d)方法进行基态几何结构优化、垂直吸收和第一激发态优化。分子的几何结构在基态和激发态均保持平面。观测到的吸收波长（最大偏差8%）和发射波长（最大偏差22%）与计算值之间存在良好的相关性。计算了不同的极化率参数并与尿素进行比较。二氟硼染料获得的值大于尿素的值，表明第一激发态具有相当大的电荷转移特性。偶极矩的显著差异进一步支持了这一点。这项工作的成果对于这些基于姜黄素的染料的工业应用应该是有用的。
