| Abstract
| - Antiferromagnetic exchange constants were calculated by using theMulliken−Hush treatment for metal−ligandcoupling elements (J. Photochem. Photobiol. A: Chem.1994, 82, 47) and the valence bond modelofantiferromagnetic exchange (Inorg. Chem.1993,32, 2850), from the spectral data of the solvent-dependentligand-to-metal charge-transfer bands of[{(NH3)5Ru}2(μ-L)]4+complexes, where L is a substituted 1,4-dicyanamidobenzene dianion derivative. These calculated values were comparedto the corresponding experimental exchangeconstants that were estimated from the complexes' solvent-dependentroom-temperature magnetic moments. Thecorrelation between these values is quite good, and this in turnimplies that a relatively unsophisticated level oftheory in conjunction with spectroscopy may be all that is necessary topredict trends in molecular propertiesderived from frontier orbitals.
- Calculatedantiferromagnetic exchange constants for the[{(NH3)5Ru}2(μ-L)]4+complexes, where L is a substituted 1,4-dicyanamidobenzene dianionderivative, were compared to the corresponding experimental exchangeconstants that were estimated from the complexes' solvent-dependentroom-temperature magnetic moments. The correlation between thesevalues is quite good, and this in turn implies that a relativelyunsophisticated level of theory in conjunction with spectroscopy may beall that is necessary to predict trends in molecular properties derivedfrom frontier orbitals.
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