Structural Analysis of Novel [60]Fullerene Bisadduct Regioisomers by DFT Calculation |
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| Authors: | Ken Kokubo Sammaiah Thota Hsing-Lin Wang Long Y. Chiang |
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| Affiliation: | 1. Department of Chemistry, Institute of Nanoscience and Technology , University of Massachusetts Lowell , Lowell, MA, 01854;2. Division of Applied Chemistry, Graduate School of Engineering , Osaka University , Suita, Osaka, 565-0871, Japan;3. Physical Chemistry and Spectroscopy Group, Chemistry Division, Los Alamos National Laboratory , Los Alamos, NM, 87545 |
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| Abstract: | The structural analysis of the first [60]fullerenyl 1,38-bisadduct having the almost perpendicular angle between two addends was performed based on the simulation of 13C-NMR spectral line patterns using the DFT calculation at the B3LYP/6-31G? level of the theory. Among seven closely related model regioisomers of C60(CH3)2 applied in the calculation, we confirmed that the 1,38-bisadduct and 1,4-bisadduct, being the most plausible regioisomers in a structure showing an approximate consistency of spectral line profiles, match with that of the experimentally obtained spectrum. |
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| Keywords: | Fullerene functionalization [1,6]-addition bisadduct DFT calculation 13C-NMR spectrum pattern C s symmetry |
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