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

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

研究成果: Conference article査読

抄録

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.

本文言語English
ページ(範囲)373-378
ページ数6
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
340
DOI
出版ステータスPublished - 2000
イベントISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn
継続期間: 1999 5 301999 6 3

ASJC Scopus subject areas

  • 凝縮系物理学

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