Theoretical study of the electronic and molecular structures of BC polygonal membered rings

J. O. Takeuchi; Norihiko Takahashi; Itaru Kitaichi; Tomokazu Sato; Kyozaburo Takeda

doi:10.1080/10587250008025495

Theoretical study of the electronic and molecular structures of BC polygonal membered rings

J. O. Takeuchi, Norihiko Takahashi, Itaru Kitaichi, Tomokazu Sato, Kyozaburo Takeda

School of Advanced Science and Engineering

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

Abstract

The ab initio molecular orbital calculations have been carried out to clarify the molecular planarity of the B and C polygonal membered ring (MR) clusters by varying their charged states as well as spin configurations. The highly anionization or higher spin states enhances the planarity of the BC skeleton because of an increase in the number of the occupied π bonding orbitals (BOs). Moreover, the BC polygonal networks composed of 6MR or 5-7MR units prefer to form the electron attracting stages.

Original language	English
Pages (from-to)	373-378
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/10.1080/10587250008025495
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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10.1080/10587250008025495

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Theoretical study of the electronic and molecular structures of BC polygonal membered rings. / Takeuchi, J. O.; Takahashi, Norihiko; Kitaichi, Itaru et al.
In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 340, 2000, p. 373-378.

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

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abstract = "The ab initio molecular orbital calculations have been carried out to clarify the molecular planarity of the B and C polygonal membered ring (MR) clusters by varying their charged states as well as spin configurations. The highly anionization or higher spin states enhances the planarity of the BC skeleton because of an increase in the number of the occupied π bonding orbitals (BOs). Moreover, the BC polygonal networks composed of 6MR or 5-7MR units prefer to form the electron attracting stages.",

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note = "Funding Information: This work was partly supported by the Iketani Science Foundation and the High-tech Research Project by the Ministry of Education of Japan.; ISIC 10 - 10th International Symposium on Intercalation Compounds ; Conference date: 30-05-1999 Through 03-06-1999",

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AU - Takeuchi, J. O.

AU - Takahashi, Norihiko

AU - Kitaichi, Itaru

AU - Sato, Tomokazu

AU - Takeda, Kyozaburo

N1 - Funding Information: This work was partly supported by the Iketani Science Foundation and the High-tech Research Project by the Ministry of Education of Japan.

PY - 2000

Y1 - 2000

N2 - The ab initio molecular orbital calculations have been carried out to clarify the molecular planarity of the B and C polygonal membered ring (MR) clusters by varying their charged states as well as spin configurations. The highly anionization or higher spin states enhances the planarity of the BC skeleton because of an increase in the number of the occupied π bonding orbitals (BOs). Moreover, the BC polygonal networks composed of 6MR or 5-7MR units prefer to form the electron attracting stages.

AB - The ab initio molecular orbital calculations have been carried out to clarify the molecular planarity of the B and C polygonal membered ring (MR) clusters by varying their charged states as well as spin configurations. The highly anionization or higher spin states enhances the planarity of the BC skeleton because of an increase in the number of the occupied π bonding orbitals (BOs). Moreover, the BC polygonal networks composed of 6MR or 5-7MR units prefer to form the electron attracting stages.

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JO - Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals

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Y2 - 30 May 1999 through 3 June 1999

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Theoretical study of the electronic and molecular structures of BC polygonal membered rings

Abstract

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