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本文采用量子化学半径验方法(INDO/CI)讨论了自由双核酞菁分子的电子结构。结果表明该分子的稳定构型为C_(2h)对称,且单键和双键键长趋于平均化,呈现出很强的超分子共轭体系特征。前线分子轨道分析结果表明,该分子的HOMO和LUMO皆为典型的离域共轭π键。
In this paper, the electronic structure of free binuclear phthalocyanine molecules is discussed by the method of quantum chemical radius test (INDO / CI). The results show that the stable configuration of the molecule is C 2h symmetry, and the single bond and double bond length tend to be averaged, presenting a strong supramolecular conjugate system. Front-line molecular orbital analysis results show that the molecular HOMO and LUMO are typical delocalized π bond.