| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383222 | Chemical Physics Letters | 2012 | 4 Pages |
Abstract
⺠The regioselectivity of C60 is studied based on vibronic coupling density (VCD). ⺠Since the LUMOs of C60 are delocalized throughout the molecule, the frontier orbital theory encounters difficulty to predict its reactive sites. ⺠On the other hand, the VCD analysis clearly illustrate the existence of ethylene moieties in C60. ⺠The VCD for the reaction mode can be regarded as a reactivity index.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Tohru Sato, Naoya Iwahara, Naoki Haruta, Kazuyoshi Tanaka,