Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 121-126 |
| Number of pages | 6 |
| Journal | Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals |
| Volume | 340 |
| DOIs | |
| Publication status | Published - 2000 Jan 1 |
| Event | ISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn Duration: 1999 May 30 → 1999 Jun 3 |
ASJC Scopus subject areas
- Condensed Matter Physics
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Takahashi, N., Takeuchi, J. O., & Takeda, K. (2000). Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems. Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 340, 121-126. https://doi.org/10.1080/10587250008025453