The ground state electronic structure of bis (o-phenylendiimido)Ni has been thoroughly investigated using the first principle discrete-variational local exchange (DV-Xα) technique, according to the SCC (self-consistent charge) and SCM (self-consistent multicenter-multipolar) approximations. New UV-visible and near-IR absorption experiments, using solvents with different donor power, are presented. Electronic excitations, computed according to Slater's transition state procedure, are compared with spectra recorded in CH2Cl2. The reported results shed new light on the origin of the spectroscopic behaviour of the title complex.
On the spectroscopic behaviour of o-bis(o-phenylendiimido) nickel
CASARIN, MAURIZIO;
1989
Abstract
The ground state electronic structure of bis (o-phenylendiimido)Ni has been thoroughly investigated using the first principle discrete-variational local exchange (DV-Xα) technique, according to the SCC (self-consistent charge) and SCM (self-consistent multicenter-multipolar) approximations. New UV-visible and near-IR absorption experiments, using solvents with different donor power, are presented. Electronic excitations, computed according to Slater's transition state procedure, are compared with spectra recorded in CH2Cl2. The reported results shed new light on the origin of the spectroscopic behaviour of the title complex.File in questo prodotto:
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