Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.340, 121-126, 2000
Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems
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 quartet 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 [l] theory to this BC system.
Keywords:BC-polygonal networks;high spin states