A molecular orbital study of silylated carbenes.
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概要
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The geometry and electronic properties of methylene, methylcarbene, carboxycarbene, phenylcarbene, trimethylsilylcarbene, silylcarbene, carboxysilylcarbene, and phenylsilylcarbene have been determined by MINDO/3 calculation. Introduction of a silyl group results in considerable decrease in ionization potential of carbenes. The electron affinity is increased to some extent by such substitution. The computation suggests a bent geometry for optimized triplet trimethylsilylcarbene structure, in conflict with a recent postulate that the ground-state molecule has an essentially linear structure.
- 公益社団法人 日本化学会の論文
著者
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Noyori Ryoji
Department Of Chemistry And Molecular Chirality Research Unit Nagoya University
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Ando Wataru
Department of Chemistry Radiation Center of Osaka Prefecture
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Yamakawa Masashi
Department of Chemistry, Nagoya University
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