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梯形化合物具有大的平面π共轭结构,不会产生构象扭曲,可以有效增加π共轭长度,因而表现出非常好的光电性质.将主族元素引入到梯形化合物骨架中作为桥接单元不仅可以固定其结构而且由于主族元素和π共轭骨架之间的轨道相互作用,可以实现对这类化合物光电性质的调节.采用密度泛函理论对一系列主族元素桥的梯形化合物的结构和光电性质进行了理论研究,从而可更好地理解和预测这类化合物的性质.研究发现,这类化合物的电子结构可以通过引入主族元素进行调节.由于具有更大的π共轭程度,四主族元素桥化合物的吸收与双主族元素桥化合物相比有明显的红移,而且荧光寿命较短.另外,通过计算离子化势(IPs)、电子亲和能(EAs)和重组能(λ)考察了这类化合物的电子和空穴注入及传输性质.研究发现,四主族元素桥化合物表现出更强的电子和空穴注入能力.
The trapezoidal compounds have a large planar π-conjugated structure without conformational distortions and can effectively increase the π-conjugation length and thus exhibit very good optoelectronic properties. The introduction of the main group elements into the trapezoidal framework as a bridging unit not only fixes Its structure and due to the orbital interaction between the main group elements and the π-conjugated skeleton, the photoelectric properties of these compounds can be adjusted.Using the density functional theory, the structures and the optoelectronic properties of a series of main group bridged trapezoidal compounds Has carried on the theoretical research, thus can understand and predict the nature of these compounds better.It has been found that the electronic structure of these compounds can be adjusted by introducing main group elements.As a result of the greater degree of π-conjugation, The absorption of the elemental bridged compounds is obviously red-shifted compared with that of the bridged biphenyls, and the fluorescence lifetime is short. In addition, by calculating the ionization potential (IPs), electron affinity (EAs) and recombination energy (λ) The electron and hole injection and transport properties of these compounds have been investigated, and it has been found that the tetrabasal bridged compounds show stronger electron and hole injection ability.