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.
|Number of pages||6|
|Journal||Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals|
|Publication status||Published - 2000|
ASJC Scopus subject areas
- Condensed Matter Physics