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| To elucidate the influence of the geometric and electronic structure of DMCS-TPA on photophysical properties, we con-ducted theoretical calculations. The DFT calculations were performed via Gaussian 09 at the B3LYP/6-31 G (d) level. As shown in Fig. 3, compared with BMBCP, DMCS-TPA shows a specially twisted conformation. The dihedral angles between two side benzene rings and the central core are 44.4?and 47.9°,respectively. And the dihedral angles between two vinyl planes and the central benzene are 28.7°and 28.8°respectively, much larger than those in BMBCP (5.5°and 5.2°). Such high torsional angles in DMCS-TPA would inhibit close packing and Π–Π interactions in the condensed state, leading to an emissive organic solid. In addition, it is intriguing to note that the HOMO for DMCS-TPA is concentrated predominantly on the TPA units and the central phenyl, while the LUMO rearranges along the –CN containing axis. The strong charge transfer from one TPA to the crossed axis further reveals its typical ICT nature.The bandgap of 2.58 eV is consistent with that estimated from the onset wavelength of absorption. |
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糖太甜521: 金币+7, 翻译EPI+1, ★★★★★最佳答案 2014-10-15 11:14:37
糖太甜521: 金币+7, 翻译EPI+1, ★★★★★最佳答案 2014-10-15 11:14:37
| 为了阐明DMCS-TPA的几何和电子结构对光物理性质的影响，我们进行了理论计算。DFT的计算是通过高斯09在B3LYP/6-31 G（d）水平进行的。如图 3所示，BMBCP相比，DMCS-TPA具有一特殊扭曲构象。两个侧苯环和中央芯部之间的二面角分别是44.4°和47.9°。二乙烯基平面与中心苯环之间的二面角分别为28.7°和28.8°，明显大于BMBCP（5.5°，5.2°）。在DMCS-TPA中这样高的扭转角在浓缩状态会抑制紧密堆积和Π-Π间的相互作用，导致发光有机固体。此外还需要指出，DMCS-TPA的HOMO主要集中在TPA单元和中央苯基，而LUMO则沿含-CN的轴重新排列。强电荷从TPA转移到交叉轴上，进一步揭示了其典型的ICT性质。2.58 eV的带隙与根据吸收的起始波长所估计的是一致的。 |
2楼2014-10-15 01:22:49
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