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Semiempirical SCF/CI interpretation of the origin of the catalytic activity of transition metal-macrocycle complexes |
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| Authors: | Guillermina L Estiú Alicia H Jubert Jos Molina Juan Costamagna Juan Canales Juan Vargas |
| Institution: | aQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad National de La Plata, Casilla de Correo 962, 1900 La Plata, Argentina bCentro de Estudios e Investigations, Universidad National de Quilmes, Roque Saenz, Peña 180-1876, Bernai, Argentina cDepartamento de Química, Facultad de Ciencias Exactas, Universidad National de Salta, Buenos Aires 177, 4400 Salta, Argentina dDepartamento de Química, Facultad de Ciencia, Universidad de Santiago, Santiago 2, Chile eDepartamento de Química, Universidad Metropolitana de Ciencias de la Educatión, Santiago, Chile |
| 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. |
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