含1,10-邻菲罗啉和1,3-双(二苯膦基)丙烷的Cu(Ⅰ)配位化合物的结构及光物理性质

Structures and photophysical properties of copper(Ⅰ) complexes bearing 1,10-phenanthroline and 1,3-bis(diphenylphosphino)propane

用1,10-邻菲罗啉(phen)和1,3-双(二苯膦基)丙烷(dppp)作为配体合成了5种配合物[Cu(dppp)(phen)]X,X=BF_4(1)、SO_3CF_3(2)、NO_3(3)、SCN(4)、I(5).在室温下,这些配合物的固体粉末在560~600 nm都显示了良好的光物理性质.配合物1~5的固态发射位于绿光到黄绿光光谱区域内.配合物5的量子产率(Φ_p)较高,约为18%,室温下的寿命(τ_p)约为10.1~11.2μs,因此在制备发射器件上有潜在应用.本文采用含时密度泛函理论(TD-DFT)对配合物1~5的吸收和发射光谱进行理论计算.从单晶结构可知,在配合物2中,相邻的phen配体间存在强的π-π堆积作用,并在空间堆积成二维网状结构.

In this work, five [Cu（dppp）（phen）]X complexes （X=BF4 （1）, 803CF3 （2）, NO3 （3）, SCN （4）, I （5）） have been synthesized from 1,10-phenanthroline （phen） and 1,3-bis（diphenylphosphino）propane （dppp） ligands, which show strong phosphorescence between 560-600 nm in the solid state at room temperature. Complexes 1-5 show a broad solid state emission in the green region of the spectrum. As commendable emitter, complex 5 exhibits extraordinary quantum yield （φp） as high as 18% with lifetime （rp） of 10.1-11.2 μs at room temperature. Time-dependent density functional theory calculation （TD-DFT） was performed on complexes 1-5 to rationalize their experimental absorption and emission spectra. Complex 2 displays a favorable π-π stacking and can be simplified as two-dimensional topology.