Absorption and emission properties of 5-phenyl tris(8-hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential,Journal of Computational Chemistry

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Absorption and emission properties of 5-phenyl tris(8-hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-04-14 , DOI: 10.1002/jcc.26193
Bai A Anjali _{1,

2} , Cherumuttathu H Suresh _{1,

2}

Affiliation

Substituent effect for a series of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (Mq3) of aluminum, gallium, and indium are investigated using density functional theory (DFT) for the ground state properties and the time‐dependent version of DFT (TDDFT) for their absorption and emission properties. A comparison between the ground state energy of mer and fac isomers of all the complexes revealed that the mer configuration is always more stable than fac. The substituent effect is significantly reflected at the fluorescence maximum (λF) values whereas the effect is moderate at the absorption maximum (λabs) values. The molecular electrostatic potential (MESP) at the metal center (VM) and the most electron rich region indicated by MESP minimum (Vmin), located at the oxygen of phenoxide ring exhibit excellent correlations with the λF and Stokes shift (λF−λabs) values. The study suggests the use of Stokes shift as an experimental quantity to measure the excited state substituent effect while the Vmin or VM emerge as theoretical quantities to measure the same.

中文翻译：

5-苯基三（8-羟基喹啉）M（III）配合物（M = Al、Ga、In）的吸收和发射特性以及与分子静电势的相关性

使用密度泛函理论 (DFT) 研究了一系列铝、镓和铟的 5-苯基三（8-羟基喹啉）M（III）配合物（Mq3）的取代基效应和时间相关版本DFT (TDDFT) 的吸收和发射特性。所有复合物的mer和fac异构体的基态能量之间的比较表明，mer构型总是比fac更稳定。取代基效应在荧光最大值 (λF) 值处得到显着反映，而在吸收最大值 (λabs) 值处效果适中。金属中心 (VM) 和最富电子区域的分子静电势 (MESP) 由 MESP 最小值 (Vmin) 表示，位于苯氧环氧的 λF 和斯托克斯位移 (λF-λabs) 值表现出极好的相关性。该研究建议使用斯托克斯位移作为实验量来测量激发态取代基效应，而 Vmin 或 VM 作为理论量出现以测量相同。

更新日期：2020-04-14

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