论文部分内容阅读
本文采用INDO/CI方法研究了双核酞菁镍分子的电子结构。结果表明由于自由双核酞菁分子具有稳定过渡金属离子不同价态的作用,从而导致双核酞菁镍分子有两种稳定构型Ni(Ⅱ)pc—pcNi(Ⅱ)和 Ni(Ⅰ)pc—pcNi (Ⅲ),其中后者相对更稳定。与双核酞菁铁分子相比,双核酞菁镍分子中的酞菁环同样充当电子载体(电子桥)的作用,而且两种构型间的转变同样会引起前线分子轨道性质的变化。
In this paper, the electronic structure of binuclear phthalocyanine nickel has been studied by INDO / CI method. The results show that the free binuclear phthalocyanine molecules have different valence states of stable transition metal ions, resulting in two stable Ni (Ⅱ) pc-pcNi (Ⅱ) and Ni (Ⅰ) pc-pcNi (III), of which the latter is relatively more stable. In contrast to binuclear phthalocyanine molecules, the phthalocyanine ring in the binuclear phthalocyanine nickel molecule also acts as an electron carrier (electron bridge), and the transition between the two configurations also causes changes in frontier molecular orbital properties.