Abstract
Abstract An effective charge model of the solvent effect was incorporated with the RHF-MNDO-CI method for free radicals, allowing the solvent effect on the hyperfine coupling constants (hfcc) and g-values of the di-t-butyl nitroxide (DTBN) and galvionxyl radicals to be examined. The calculated solvent dependences of the spin distribution and the n→π* excitation energy of DTBN have well elucidated the observed solvent effect on the hfcc and g-value of DTBN. The observed trend for the proton hfcc of galvinoxyl has been correctly reproduced by the present theoretical model.
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