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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Excited States of Phosphorescent Platinum(II)Complexes Containing N∧C∧N-Coordinating Tridentate Ligands:Spectroscopic Investigations and Time-Dependent Density Functional Theory Calculations
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Excited States of Phosphorescent Platinum(II)Complexes Containing N∧C∧N-Coordinating Tridentate Ligands:Spectroscopic Investigations and Time-Dependent Density Functional Theory Calculations

机译：含N∧C∧N配位三齿配体的磷光铂（II）配合物的激发态：光谱研究和时变密度泛函理论计算

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摘要

The absorption and emission spectra of the Pt(II)complexes containing N∧C∧N-coordinating tridentate ligands,platinum(II)l,3-di(2-pyridyl)benzene chloride [Pt(dpb)Cl] and platinum(II)3,5-di(2-pyridyl)toluene chloride [Pt(dpt)Cl],together with their corresponding free ligands,1,3-di(2-pyridyl)benzene(dpbH)and 3,5-di(2-pyridyl)toluene(dptH),have been analyzed by density functional theory(DFT)for the ground state and time-dependent DFT(TDDFT)for the excited states.T_1(A_1)and S_1(B_2)of the complexes(in C_(2nu)symmetry)were assigned on the basis of the calculated excitation energies as well as comparison of the experimental spectroscopic properties and the calculated states' characteristics.The calculated excitation energies for T| and S_1 of the complexes as well as those for T_1 of the free ligands were in good agreement with their observed values within 600 cm~(-1).The d-pi* characters of the excited states were evaluated from the change in electron densities between the ground and excited states by Mulliken population analysis;values of 25% for T_1 and 32% for S_1 were obtained for both complexes.The calculated values of d-pi* character were found to be consistent with the reported emission lifetimes as well as the observed emission energy shifts from the corresponding free ligands.Most spectroscopic properties of the complexes and the free ligands,which include solvatochromic shift,Stokes shifts,methyl substitution shifts,and emission spectra profiles,were well explained from the calculation results.
机译：含N∧C∧N配位三齿配体，铂（II）1,3-二（2-吡啶基）氯化苯[Pt（dpb）Cl]和铂（II）的Pt（II）配合物的吸收和发射光谱）3,5-二（2-吡啶基）甲苯氯化物[Pt（dpt）Cl]及其相应的游离配体，1,3-二（2-吡啶基）苯（dpbH）和3,5-二（2） -吡啶基甲苯（dptH），已通过密度泛函理论（DFT）进行了基态分析，并采用了时变DFT（TDDFT）进行了激发态分析。C_（C_）中配合物的T_1（A_1）和S_1（B_2） （2nu）对称性是根据计算出的激发能以及实验光谱性质和计算出的态的特性进行分配后得出的。配合物的S_1和S_1以及游离配体的T_1与它们在600 cm〜（-1）范围内的观测值吻合良好。从电子密度的变化评估了激发态的d-pi *特征。通过Mulliken总体分析在基态和激发态之间得出两种配合物的T_1值分别为25％和S_1值分别为32％，d-pi *特性的计算值与报道的发射寿命以及计算结果很好地解释了配合物和游离配体的大多数光谱性质，包括溶剂变色位移，斯托克斯位移，甲基取代位移和发射光谱图。

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