【摘要】 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。更多还原

【Abstract】 In this paper, we performed the INDO/Cl calculation on the electron struc- ture of binuclear nickel phthalocynine molecule. Since the free binuclear phthalocynine molecule had the capability of stabilizing the different oxidative state of the metal ions, the binuclear nickel phthalocynine had two kinds of stable structure Ni (Ⅱ) Pc-PcNi (Ⅱ) and Ni (Ⅰ) Pc-PcNi (Ⅲ), in which the latter was more stable than the former. In the binuclear nickel phthalocynine molecule, the free binuclear phthalocynine cycle acted as the electron-transportation, and the exchange between two kinds of structure leated to the change of the frontier molecular orbital character. All this is similar to that case in the binuclear iron phthalocynine.更多还原