DFT Study on the Structural, Electronic, and Spectroscopic Properties of the Highest Epoxygenated Fullerene C36O18

• 作者: WANG Zhen ZHANG Jing
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 电子结构 平衡结构 富勒烯 光谱性质 DFT NMR化学位移 垂直电离势 热稳定性
• 年，卷（期）: 2012,（10）
• 页码范围: 1409-1416
• 页数: 8页
• 分类号: O613.71|TN713.8
• 语种: 英文

摘要

Theoretical investigation on the highest epoxygenated fullerene C36018 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.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	ZHANG Jing		1	0	0.0	0.0
2	WANG Zhen		1	0	0.0	0.0