期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 109, 期 4, 页码 693-700出版社
WILEY
DOI: 10.1002/qua.21885
关键词
C80O2; INDO calculation; B3LYP/6-31G (d); blue shift; NICS
The relative stabilities of the 17 possible isomers for C80O2 based oil C-80 (D-5d) were studied using Becke three parameters Plus Lee, Yang, and Parr's (B3LYP) method and 6-31G (d) basis set in density functional theory. The most stable geometry of C80O2 was predicted to be 23,24,27,28-C80O2 (A) with annulene-like structures, where the additive bonds are those between two hexagons (6/6 bonds) near the equatorial belt of C-80 (D-5d). Electronic spectra of C80O2 isomers were calculated based on the optimized geometries using intermediate neglect of differential overlap (INDO) calculation. Compared with those of C-80 (D-5d), the first absorptions in the electronic spectra of C80O2 are blue-shifted owing to the wide energy gaps. C-13 nuclear magnetic resonance spectra and nucleus independent chemical shifts of the C80O2 isomers were computed at B3LYP/6-31G level. The chemical shifts of the bridged carbon atoms in the epoxy structures of C80O2 compared with those of the bridged carbon atoms in the annulene-like structures are changed upfield. Generally, the isomers with the annulene-like structures of C80O2 are more aromatic than those with the epoxy structures. The addition of the oxygen atoms near the pole of C-80 (D-5d) is favorable to improving the aromaticities of C80O2. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 693-700, 2009
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