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

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

Research output: Contribution to journalConference article

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 languageEnglish
Pages (from-to)373-378
Number of pages6
JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume340
DOIs
Publication statusPublished - 2000 Jan 1
EventISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn
Duration: 1999 May 301999 Jun 3

ASJC Scopus subject areas

  • Condensed Matter Physics

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