The possibility of molecular switching: Theoretical study of [(NH3)5Ru-4,4′-bipy-Ru(NH3)5]5+
作者： S. Woitellier , J.P. Launay , C. Joachim
DOI: 10.1016/0301-0104(89)80193-4
关键词: Hamiltonian method 、 Perpendicular 、 Coupling 、 Crystallography 、 Chemistry 、 Redox active 、 Pyridine 、 Dimer 、 Dihedral angle 、 Model system 、 Molecular physics
摘要: Abstract The possibility of molecular switching is investigated theoretically on a model system in which two redox active sites are connected by 4,4′-bipyridine. electronic coupling between these determined methods: the “dimer splitting” method and effective Hamiltonian method. pathways for analyzed computed all dihedral angles pyridine cycles. It found that π-π dominates interaction most angle values. However, strictly perpendicular conformation, does not vanish, due to existence crossed σ-π interactions.
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