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• W2091811680 abstract "Semiempirical self-consistent field (SCF) and configuration interaction (CI) calculations of the intermediate neglect of differential overlap (INDO) type are applied to the analysis of the electronic transitions of the hexaazacyclophane base and its Ni and Cu complexes. The ground states (1Ag for the ligand and Ni complex, 2B1g for the Cu complex) are planar structures of D2h symmetry. The low-energy region of the UV-visible spectra, whose analysis may help to recognize the catalytic active sites of the complexes is associated with d → d transitions in the Ni complex, and M → L charge transfer in the Cu complex." @default.
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• W2091811680 date "1995-01-01" @default.
• W2091811680 modified "2023-09-26" @default.
• W2091811680 title "Semiempirical SCF/CI interpretation of the origin of the catalytic activity of transition metal-macrocycle complexes" @default.
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• W2091811680 doi "https://doi.org/10.1016/0166-1280(94)03840-h" @default.
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