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 |
| Publication status | Published - 2000 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems. / Takahashi, Norihiko; Takeuchi, J. O.; Takeda, Kyozaburo.
In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 340, 2000, p. 121-126.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems
AU - Takahashi, Norihiko
AU - Takeuchi, J. O.
AU - Takeda, Kyozaburo
PY - 2000
Y1 - 2000
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0033697514&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0033697514&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0033697514
VL - 340
SP - 121
EP - 126
JO - Molecular Crystals and Liquid Crystals
JF - Molecular Crystals and Liquid Crystals
SN - 1542-1406
ER -