Jadhav Manoj M, Rhyman Lydia, Ramasami Ponnadurai, Sekar Nagaiyan
Tinctorial Chemistry Group, Department of Dyestuff Technology, Institute of Chemical Technology, N. P. Marg, Matunga, Mumbai, Maharashtra, 400019, India.
Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Mauritius.
J Fluoresc. 2016 Jul;26(4):1295-307. doi: 10.1007/s10895-016-1816-1. Epub 2016 May 4.
The photo-physical behaviour of bis-2,5-(2-benzoxazolyl) hydroquinone and 2,5-bis (benzo[d]oxazol-2-yl)-4-methoxyphenol was studied using the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). All the possible rotamers were optimized to obtain global minimum optimized structure. The theoretical absorption and emission values of rotamers estimated by using TD-DFT [TD-B3LYP/6-31G(d)] are in good agreement with experimental absorption and emission wavelengths. Based on the absorption values, the contribution of respective rotamer is determined theoretically.
采用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）研究了双-2,5-（2-苯并恶唑基）对苯二酚和2,5-双（苯并[d]恶唑-2-基）-4-甲氧基苯酚的光物理行为。对所有可能的旋转异构体进行了优化，以获得全局最小优化结构。使用TD-DFT [TD-B3LYP/6-31G(d)]估算的旋转异构体的理论吸收和发射值与实验吸收和发射波长吻合良好。基于吸收值，从理论上确定了各旋转异构体的贡献。
