论文部分内容阅读
采用密度泛函理论B3LYP/LANL2DZ方法,对面式-三(2-苯基吡啶)铱(1)以及在2-苯基吡啶配体上引入一个苯并环形成的衍生物(2~8)的基态结构进行优化,并通过含时密度泛函理论研究了这些化合物的发光性质.结果表明:8种分子均呈现C3对称性,苯环和吡啶环平面间的二面角2(6.29°)→3(1.90°)→4(12.76°)的变化趋势与8(6.98°)→7(1.17°)→6(12.83°)的变化趋势相似.增加2-苯基吡啶配体上的π共轭范围对配合物HOMO能量影响不大,但是能显著地降低LU-MO的能量,尤其是苯并结构形成在配体吡啶环上.在HOMO和LUMO之间的能隙按照1>2>4>5>3>8>6>7的顺序降低,这使得2~8的吸收光谱产生了明显的红移.三线态T1的激发波长按1<5<2<4<3<8<7<6的顺序变化,发射光谱红移可以从36 nm到108 nm精细调控,其中6和7从三线态到单线态的磷光发射分别移至602.6 nm和572.7 nm,表明通过该系列苯并衍生物预测和控制从绿色到红色的电致发光颜色在20 nm的计算误差内是可行的.
Using the B3LYP / LANL2DZ method for density functional theory (DFT), a novel benzotriazole derivative (2 ~ 8) was synthesized for the iridium tris (2-phenylpyridine) And the ground state structures were optimized. The luminescent properties of these compounds were studied by time-dependent density functional theory. The results showed that all the eight kinds of molecules showed C3 symmetry. The dihedral angle between the benzene ring and pyridine ring plane was 2 (6.29 °) → The trend of the change from 3 (1.90 °) → 4 (12.76 °) is similar to that from 8 (6.98 °) → 7 (1.17 °) → 6 (12.83 °) The range of HOMO energy has little effect on the energy of the complex, but it can significantly reduce the energy of LU-MO, especially the benzo structure is formed on the pyridine ring of the ligand. The energy gap between HOMO and LUMO is in the range of 1> 2> 4> 5> 3> 8> 6> 7, which leads to a significant red shift in the absorption spectra from 2 to 8. The excitation wavelength of triplet T1 is in the order of 1 <5 <2 <4 <3 <8 <7 <6 The red shift of emission spectra can be finely controlled from 36 nm to 108 nm. The phosphorescence emission of 6 and 7 from the triplet state to the singlet state are shifted to 602.6 nm and 572.7 nm, respectively, indicating that by the series of benzo derivative predictions and Control from green to red Electroluminescent colors are possible within the calculation error of 20 nm.