TY - JOUR
T1 - Theoretical study of the electronic and molecular structures of BC polygonal membered rings
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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U2 - 10.1080/10587250008025495
DO - 10.1080/10587250008025495
M3 - Conference article
AN - SCOPUS:0033697883
VL - 340
SP - 373
EP - 378
JO - Molecular Crystals and Liquid Crystals
JF - Molecular Crystals and Liquid Crystals
SN - 1542-1406
T2 - ISIC 10 - 10th International Symposium on Intercalation Compounds
Y2 - 30 May 1999 through 3 June 1999
ER -