An INDO-UHF molecular orbital study of the conformations and electronic structures of some .SIGMA.-type radicals.
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概要
- 論文の詳細を見る
The equilibrium geometric parameters determined for XC=Y radicals (HC=O, CH<SUB>3</SUB>C=O, NH<SUB>2</SUB>C=O, and HC=CH<SUB>2</SUB>) are not characterized by their bond lengths but by their X–C–Y angles, which are wide compared with the angles in their parent molecules (XHC=Y). The %s character of the a orbitals on the C atom in XHC=Y was found to be conserved in the %s character and the s-orbital spin density of the same atom in XC=Y radicals: there are linear relationships between them. Some notable features of the unpaired-electron distribution on the frameworks of XC=Y radicals are also discussed in connection with the electronic properties of the σ radicals.
- 公益社団法人 日本化学会の論文
著者
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OHKUBO Katsutoshi
Department of Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University
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Sato Hiroyuki
Department Of Biomolecular Science Fac.sci. Toho Univ.
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Sato Hiroyuki
Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University
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