论文部分内容阅读
本文采用INDO/CI法讨论了双核酞菁铁分子的电子结构。结果表明该分子有两稳定构型Fe(Ⅱ)pc—pcFe(Ⅱ)和Fe(Ⅰ)pc—pcFe(Ⅲ),其中后者相对更稳定。在双核酞菁铁分子中,自由双核酞菁分子充当电子载体(电子桥)的作用。两种构型的转变导致其前线轨道的性质发生了变化,从而有利于在双核酞菁铁催化的与分子氧有关的氧化—还原反应中,底物分子易于在Fe(Ⅲ)pc端而O_2在Fe(Ⅰ)pc端与催化剂结合。
In this paper, the electronic structure of binuclear phthalocyanine iron has been discussed by INDO / CI method. The results showed that the molecule has two stable configurations of Fe (Ⅱ) pc-pcFe (Ⅱ) and Fe (Ⅰ) pc-pcFe (Ⅲ), of which the latter is relatively more stable. In binuclear phthalocyanine molecules, free binuclear phthalocyanine molecules function as electron carriers (electron bridges). The change of the two configurations leads to the change of the properties of the frontier orbital, which is in favor of the molecular oxygen-dependent oxidation-reduction reaction catalyzed by binuclear phthalocyanine iron. Fe (Ⅰ) pc end with the catalyst.