An ab initio molecular orbital study of pyridyl radicals.
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概要
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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.
- 公益社団法人 日本化学会の論文
著者
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Kikuchi Osamu
Department Of Anesthesia Kitano Hospital The Tazuke Kofukai Medical Research Institute
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Nakayama Mitsunobu
Department Of Chemistry Tokyo University Of Education
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Morihashi Kenji
Department Of Chemistry University Of Tsukuba
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Hondo Yuji
Department of Chemistry, The University of Tsukuba
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