International Journal of Quantum Chemistry · 1980 · 20 citations · 4 references
Natural SciencesBiochemistryChemistryQuantum ChemistryHyperfine StructureOxidation ReactionsRadical ReactionsHyperfine InteractionsHyperfine SpectroscopySpin Densities In Molecules
Abstract The spin densities of the radical anions from 4‐methylcatechol, 4‐carboxylic catechol, and 3‐methylcatechol were calculated by means of the INDO method with the geometrical parameter adjusting method. The observed protion hyperfine coupling constants were exactly reproduced.
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