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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Mechanism of Ir(ppy)(2)(N N)(+) (N N=2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: Density functional theory and time-dependent density functional theory studies
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Mechanism of Ir(ppy)(2)(N N)(+) (N N=2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: Density functional theory and time-dependent density functional theory studies

机译：用于F-，CF3COOH和CH3COO-的Ir（ppy）（2）（NN）（+）（NN = 2-苯基-1H-咪唑并[4,5-f] [1,10]菲咯啉）传感器的机理：密度泛函理论和时变密度泛函理论研究

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摘要

The geometries, electronic structures, and spectroscopic properties of Ir(ppy)(2)(N N)(+) (1) (N N = 2-phenyl-1H-imidazol[4,5-f][1,10]phenanthi-oline, ppy = 2-phenylpyridine), Ir(ppy)(2)(N N)(+)center dot F- (2), Ir(ppy)(2)(N N)(+)center dot (4) were investigated theoretically. The -round and the CF3COOH (3/3a), and Ir(ppy)(2)(N N)(+)center dot CH3COO- excited state geometries of 1-4 were optimized at the B3LYP/LANL2DZ and UB3LYP/LANL2DZ levels, respectively. The optimized geometries agree well with the corresponding experimental results. The HOMOs of 1-4 and 3a are composed of pi(ppy) and d(Ir), and the LUMOs of 1, 2, 3a, and 4 are contributed by pi*(N N), whereas the LUMO of 3 is composed of pi*(N N) and pi*(CF3COOH). Under the time-dependent density functional theory level with polarized continuum model model, the absorption and phosphorescence in CH,Cl, media were calculated on the basis of the optimized ground and excited state geometries, respectively. The lowest-lying absorptions of 1 (412 nm) and 3/3a (409/419 mu) have MLCT/LLCT transition characters, and those of 2 (448 nm) and 4 (427 nm) are contributed by ILCT character. The calculated lowest-energy triplet excited states responsible for phosphorescence of 1 (519 nm) and 3/3a (661/702 nm) have mixing (MLCT)-M-3/(LLCT)-L-3/(ILCT)-I-3 characters, but those of 2 and 4 only have (ILCT)-I-3 but without (MLCT)-M-3 character, which is the reason for the no-emissive character of 2 and 4. Moreover, the phosphorescence character of 3 is hardly changed by different addition sites of CF3COOH group (3a). The calculated results also showed that complex 1 is more suitable for an F- sensor than for CF3COOH and CH3COO- sensors.
机译：Ir（ppy）（2）（NN）（+）（1）（NN = 2-phenyl-1H-imidazol [4,5-f] [1,10] phenanthi-的几何形状，电子结构和光谱性质椭圆，ppy = 2-苯基吡啶），Ir（ppy）（2）（NN）（+）中心点F-（2），Ir（ppy）（2）（NN）（+）中心点（4）理论上。在B3LYP / LANL2DZ和UB3LYP / LANL2DZ水平上优化了1-4和CF3COOH（3 / 3a）和Ir（ppy）（2）（NN）（+）中心点CH3COO激发态几何构型1-4。分别。优化的几何形状与相应的实验结果非常吻合。 1-4和3a的HOMO由pi（ppy）和d（Ir）组成，1,2,3a和4的LUMO由pi *（NN）贡献，而3的LUMO由pi *（NN）和pi *（CF3COOH）。在具有极化连续谱模型的时变密度泛函理论水平下，分别基于优化的基态和激发态几何结构计算了CH，Cl，介质中的吸收和磷光。 1（412 nm）和3 / 3a（409/419 mu）的最低吸收具有MLCT / LLCT跃迁特征，而2（448 nm）和4（427 nm）的最低吸收归因于ILCT特征。计算出的导致1（519 nm）和3 / 3a（661/702 nm）磷光的最低能量三重态激发态具有混合（MLCT）-M-3 /（LLCT）-L-3 /（ILCT）-I -3个字符，但是2和4个字符仅具有（ILCT）-I-3，而没有（MLCT）-M-3字符，这就是2和4不发光的原因。此外，磷光字符CF 3 COOH基团（3a）的不同加成位置几乎不会改变3。计算结果还表明，配合物1比CF3COOH和CH3COO-传感器更适合F-传感器。

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