DFT Study on the Structural, Electronic, and Spectroscopic Properties of the Highest Epoxygenated Fullerene C36O18 |
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Authors: | ZHANG Jing WANG Zhen |
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Institution: | 1. School of Chemical and Biological Engineering, Taiyuan Science and Technology University, Taiyuan 030012, China 2. College of Chemical Engineering, Shandong University of Technology, Zibo 255049, China |
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Abstract: | Theoretical investigation on the highest epoxygenated fullerene C36O18 formed from the initial C36 fullerene with D6h symmetry has been performed at the B3LYP/6-31G(d) level. Their equilibrium structures, thermal stabilities, electronic structures, vertical ionization potentials, vertical electron affinities, vibrational frequencies and 13C NMR chemical shifts have been studied. The calculation results showed that C36O18 isomers have higher LUMO-HOMO energy gaps than the fullerene C36 and should be more stable. Compared with C36 , it is less possible for C36O18 to accept or donate electrons from reduced VEAs and enhanced VIPs. It has been found that C36O18 isomers are not aromatic at all or antiaromatic on analyzing the NICS values. The present study will encourage further theoretical and experimental analyses of this system in future. |
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Keywords: | C36O18 B3LYP/6-31G(d) LUMO-HOMO energy gap NMR NICS |
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