The possibility of the high spin stable states in the Boron-Carbon layered network systems have theoretically investigated through several BC 6MR polyacene clusters. The HF/6-31G** calculations reveal that the alternant BC-benzene gives a quarter stable state rather than a doublet one, while a doublet state is more stable for the non-alternant BC-benzenes. Similarly, alternant BC-naphthalene gives a high-spin stable state (sextet) rather than lower ones (doublet, or quartet). These features are well understood by extending the Longuet-Higgins theory to this BC system.
|ジャーナル||Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals|
|出版ステータス||Published - 2000|
|イベント||ISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn|
継続期間: 1999 5 30 → 1999 6 3
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