Department of Chemistry, University of Coimbra, Rua Larga, 3004-535 Coimbra, Portugal.
Phys Chem Chem Phys. 2010 Sep 7;12(33):9719-25. doi: 10.1039/c002434a. Epub 2010 Jun 14.
A detailed spectroscopic and photophysical study has been carried out on a series of heterocyclic compounds-known to display nonlinear optical properties-consisting on a electron donating thienylpyrrolyl pi-conjugated system functionalized with an electron acceptor benzothiazole moiety. The absorption, emission and triplet-triplet absorption together with all relevant quantum yields (fluorescence, intersystem crossing and internal conversion), excited state lifetimes and the overall set of deactivation rate constants (k(F), k(IC) and k(ISC)) were obtained in solution at room (293 K) and low (77 K) temperature. The optimized ground-state molecular geometries for the compounds together with the prediction of the lowest vertical one-electron excitation energy and the relevant molecular orbital contours for the compounds were also determined using density functional theory (DFT) at the B3LYP/3-21G* level. The experimental results showed that the photophysical properties are influenced by the relative position of the pyrrole and thiophene relative to the benzothiazole group.
已经对一系列杂环化合物进行了详细的光谱和光物理研究，这些化合物已知具有非线性光学性质，由电子给体噻吩并吡咯 -π- 共轭系统与电子受体苯并噻唑部分组成。在溶液中（293 K）和低温（77 K）下获得了吸收、发射和三重态-三重态吸收以及所有相关的量子产率（荧光、系间窜跃和内转换）、激发态寿命和整体失活速率常数（k(F)、k(IC) 和 k(ISC))。还使用密度泛函理论（DFT）在 B3LYP/3-21G* 水平上确定了化合物的优化基态分子几何形状以及化合物的最低垂直单电子激发能和相关分子轨道轮廓的预测。实验结果表明，光物理性质受吡咯和噻吩相对于苯并噻唑基团的相对位置的影响。
