Bulletin of the Chemical Society of Japan · 1988 · 24 citations · 6 references
Natural SciencesChemistryPhysicsComputational ChemistryOrganic ChemistryQuantum ChemistryAb Initio MethodsElectronic StructureMolecular Orbital TheoryAb Initio CalculationsAb Initio Molecular CalculationsGround State Properties
Abstract Open-shell RHF and UHF ab initio calculations were carried out for 2-, 3-, and 4-pyridyl radicals in order to determine their molecular structures and relative energies. The minimal STO-3G basis set was used for the structure optimization, while the 4-31G basis set was used for the energy evaluation. The 2-pyridyl radical has the lowest energy, although the energy differences among these three isomers were very small. The possibility of a Π-ground state in pyridyl radicals was rejected.
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