A Computational Investigation of the Electronic Properties of Partially Hydrogenated Fullerenes C60Hn(n= 18, 20, 24, 36 and 48)
作者： Reza Ghafouri , Maryam Anafcheh
DOI: 10.1080/1536383X.2012.758105
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摘要: A DFT study is performed to investigate the electronic and magnetic properties of partially hydrogenated fullerenes C60Hn (n = 18, 20, 24, 36, 48) based on NMR parameters, NICS, NPA analysis. few peaks appear in 13C pattern each C60Hn, showing electrostatic environments C nuclei are divided into a layers that related three local structures around atoms. Since, hexagons pentagons zone carbons puckered, range isotropic chemical shifts (δiso) for group caused by different curvatures at corresponding sites. Partially hydrogenation results isolated cyclohexatriene fragments with almost planarity surface, some cases, which yields δiso 130.7–132.4 ppm. Moreover, pole ring calculated NICS value −8.9 ppm its center, similar benzene (−8.0), can be considered as benzenoid fragment. Magnetic also examined inside compounds, indica...
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