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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Synthesis, structures and electrochemical and photophysical properties of anilido-benzoxazole boron difluoride (ABB) complexes
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Synthesis, structures and electrochemical and photophysical properties of anilido-benzoxazole boron difluoride (ABB) complexes

机译：苯胺-苯并恶唑二氟化硼（ABB）配合物的合成，结构以及电化学和光物理性质

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摘要

A new series of four-ring-fused p-conjugated anilido-benzoxazole boron difluoride (ABB) dyes were synthesized by employing an unsymmetrical bidentate ligand under a mild reaction condition. X-ray structural analysis demonstrated that the four-ring-fused pi-conjugated skeleton is nearly coplanar, and almost orthogonal to the side anilido phenyl group with dihedral angles of 74-86 degrees. The synthesized complexes exhibit very bright luminescence in solution (Phi(f) = 0.45-0.96 in CH2Cl2) and in the solid-state (Phi(f) = 0.07-0.37). These complexes show a larger Stokes shift (56-128 nm) than the well-known boron dipyrro-methene dyes (8-12 nm, in most cases). The role of molecular packing patterns elucidated by the assistance of their X-ray crystal structures rationalizes the solid-state fluorescence. One of the tested compounds displayed aggregation induced emission (AIE). First-principle-based quantum-chemical studies were carried out on complexes 1-6. Time-dependent DFT (TD-DFT) calculations support the experimental results. The participation of the anilido phenyl moiety and the fluorine atoms was found to be negligible in the LUMO orbitals.
机译：在温和的反应条件下，采用不对称双齿配体合成了一系列新的四环稠合的对位共轭苯胺-苯并恶唑二氟化硼（ABB）染料。 X射线结构分析表明，四环稠合的pi共轭骨架几乎共面，并且几乎垂直于侧苯胺基苯基，二面角为74-86度。合成的复合物在溶液中（CH2Cl2中的Phi（f）= 0.45-0.96）和在固态（Phi（f）= 0.07-0.37）中均显示出非常明亮的发光。这些络合物显示出比众所周知的硼二吡咯亚甲基染料（大多数情况下为8-12 nm）更大的斯托克斯位移（56-128 nm）。借助其X射线晶体结构阐明的分子堆积模式的作用使固态荧光合理化。被测化合物之一显示出聚集诱导发射（AIE）。基于第一原理的量子化学研究是对配合物1-6进行的。时间相关的DFT（TD-DFT）计算支持实验结果。发现苯胺苯基部分和氟原子的参与在LUMO轨道中可忽略不计。

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