Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems

Norihiko Takahashi; J. O. Takeuchi; Kyozaburo Takeda

doi:10.1080/10587250008025453

Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems

Norihiko Takahashi, J. O. Takeuchi, Kyozaburo Takeda

School of Advanced Science and Engineering

Research output: Contribution to journal › Conference article › peer-review

1 Citation (Scopus)

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	https://doi.org/10.1080/10587250008025453
Publication status	Published - 2000
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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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 › Conference article › peer-review

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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.",

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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.

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Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems

Abstract

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