CAJ | 학술논문

采用量子化学密度泛函理论(DFT)结合有限场(FF)的方法计算了 Schiff碱单、双核配合物分子及其配体的一阶超极化率张量，分析了配位中心金属产生的二阶 NLO 响应。由于双核配合物分子中两金属离子的电子分布的多寡影响了配合物分子内的电荷转移过程，当金属离子上的电子分布有助于分子内电核转移时，将增强双核配合物分子的二阶 NLO 响应。反之，则不利于分子产生二阶 NLO 响应。计算结果表明，具有开壳层电子组态的配合物分子产生了良好的二阶 NLO 响应，这为开发同时具有磁性质和二阶 NLO 性质的多功能分子基材料提供了可能。
채용양자화학밀도범함이론(DFT)결합유한장(FF)적방법계산료 Schiff감단、쌍핵배합물분자급기배체적일계초겁화솔장량，분석료배위중심금속산생적이계 NLO 향응。유우쌍핵배합물분자중량금속리자적전자분포적다과영향료배합물분자내적전하전이과정，당금속리자상적전자분포유조우분자내전핵전이시，장증강쌍핵배합물분자적이계 NLO 향응。반지，칙불리우분자산생이계 NLO 향응。계산결과표명，구유개각층전자조태적배합물분자산생료량호적이계 NLO 향응，저위개발동시구유자성질화이계 NLO 성질적다공능분자기재료제공료가능。
The first hyperpolarizability of a series of binuclear Schiff-base M(II)(M = Co,Cu,Zn) complexes has been calculated by using density functional theory (DFT)combined with finite field (FF)method.The results show that second-order NLO properties of these metal complexes are close-ly associated with the substitution of the center metal.The calculated first hyperpolarizability is affect-ed by the charge distribution of the center metal.The complexes with the open-shell configuration have a good second-order NLO properties.This result supported that this kind of metal complexes have a good prospects acting as difunctional molecular materials.