CAJ | 학술논문

采用密度泛函理论在PBE0／6‐31＋G（d）‐LANL2DZ水平下优化了两种8‐羟基喹啉锌配合物的基态几何构型，并在相同水平下进行了频率分析以确认稳定点的性质。根据基态优化的构型，在 TD‐PBE0／6‐31＋ G （d）‐LANL2DZ水平下，采用极化连续介质模型（PCM ）计算了甲醇溶剂中配合物的电子结构和电子吸收光谱。计算结果表明，配合物B中8‐羟基喹啉2号位取代基蒽较大的π共轭作用使其具有较小的 HOMO‐LUMO能级差，从而使配合物B的最大吸收波长发生了红移现象。
채용밀도범함이론재PBE0／6‐31＋G（d）‐LANL2DZ수평하우화료량충8‐간기규람자배합물적기태궤하구형，병재상동수평하진행료빈솔분석이학인은정점적성질。근거기태우화적구형，재 TD‐PBE0／6‐31＋ G （d）‐LANL2DZ수평하，채용겁화련속개질모형（PCM ）계산료갑순용제중배합물적전자결구화전자흡수광보。계산결과표명，배합물B중8‐간기규람2호위취대기은교대적π공액작용사기구유교소적 HOMO‐LUMO능급차，종이사배합물B적최대흡수파장발생료홍이현상。
Geometry optimizations and frequency calculations of two 8‐hydroxyquinoline Zn(II) complexes in the ground state were performed at the PBE0/6‐31+ G (d)‐LANL2DZ level .On the basis of the optimized geometries ,the electronic structure and absorption spectra of the two complexes in methanol solvent were calculated by using time‐dependent density functional theory (TD‐DFT) with the same mixed basis set associated with the polarized continuum mod‐el (PCM ) .T he result indicates that the presence of anthracene substituent at position 2 of the 8‐hydroxyquinoline will decrease the energy gap between HOMO and LOMO because of conju‐gation effect .Consequently ,the maximum absorption wavelength of complex B presents a red shif t .