DV-X alpha Study on the Electronic Structure of C-120 Isomers Derived From the General Stone-Wales Rearrangement

作者：Takashima Akito; Nishii Toshiaki; Onoe Jun^*

来源：International Journal of Quantum Chemistry, 2009, 109(12): 2773-2779.

DOI：10.1002/qua.22100

• (4/5)DV-X alpha calculations
• C-120 isomers
• multimembered rings
• HOMO-LUMO gap

The electronic properties, in particular the role of 7- and 8-membered rings in the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, of stable C-120 isomers derived from the general Stone-Wales rearrangement have been investigated using the discrete-variational X alpha MO method. It is found that the adjacent 7-membered rings located in the waist region of the isomers tend to have positive effective charges, and that the electron polarization induced by the adjacent 7-membered rings makes the HOMO level higher, which reduces the HOMO-LUMO gap of the C-120 isomers.

• 出版日期2009-10