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A Computational Study of the Electronic Structure, Bonding and Spectral Properties of Tripodal Tetramine Co(III) Carbonate Complexes

Cavigliasso, German; Stranger, Robert; McClintock, Lisa F.; Cheyne, Sarah E.; Jaffray, Paul M.; Baxter, Kay E.; Blackman, Allan G.


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]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Dalton Transactions
DOI: 10.1039/b717619h


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