A Computational Study of the Electronic Structure, Bonding and Spectral Properties of Tripodal Tetramine Co(III) Carbonate Complexes
Density functional calculations have been carried out on the experimentally characterized Co(iii) [Co(N4)(O2CO)]+ carbonate complexes containing a tripodal tetraamine ligand (N4 = tpa, Metpa, Me2tpa, Me3tpa, pmea, pmap, tepa) and also the model [Co(NH3)4(O2CO)]+ system. Calculations on the model species, performed using both gas-phase and solvent-corrected procedures, have revealed that the inclusion of a condensed-phase environment is necessary to obtain generally satisfactory results for the...[Show more]
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