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Aromaticity of Heterofullerenes C18BxNy (x+y=2) and Their Molecular Ions
?Jia-li Chen ,Ablikim Kerim*
Author NameAffiliationE-mail
?Jia-li Chen College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046, China  
Ablikim Kerim* College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046, China ablikim.kerim@163.com 
Abstract:
The aromaticity of all possible substituted fullerene isomers of C18N2, C18B2, C18BN, and their molecularions which originate from the C20 (Ih) cage were studied by the topological resonance energy (TRE) and the percentage topological resonance energy methods. The relationship between the aromaticity of C18BxNy isomers and the sites where the heteroatoms dope at the C20 (Ih) cage is discussed. Calculation results show that at the neutral and cationic states all the isomers are predicted to be antiaromatic with negative TREs, but their polyvalent anions are predicted to be aromatic with positive TREs. The most stable isomer is formed by heteroatom doping at the 1,11-sites in C18N2, C18B2, and C18BN. Heterofullerenes are more aromatic than C20. The stability order in the neutral states is C18N2>C18BN>C18B2>C20. The stability order in closed-shell is C18B2 8->C20 6->C18BN6->C18N2 4-. This predicts theoretically that their polyvalent anions have high aromaticity.
Key words:  C18N2, C18B2, C18BN, Aromaticity, Topological resonance energy
FundProject:其它
Aromaticity of Heterofullerenes C18BxNy (x+y=2) and Their Molecular Ions
陈佳丽,阿布力克木·克热木*
摘要:
采用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法研究了从富勒烯C20(Ih)产生的异质富勒烯C18N2、C18B2和C18BN的所有可能的异构体和分子离子的芳香性.讨论了C18BxNy异构体的芳香性和杂原子在C20(Ih)中取代位置间的关系.结果表明,中性状态和阳离子状态时各异构体的TRE都为负值,具有反芳香性.但它们高价阴离子的TRE都为正值,具有芳香性.C18N2、C18B2 和C18BN中都是杂原子在1,11-取代的异构体最稳定.异质富勒烯都比C20的芳香性高.在中性状态下的稳定性顺序为C18N2>C18BN>C18B2>C20.在形成闭壳层结构时的稳定性顺序为C18B28->C206->C18BN6->C18N24-.理论上预测C22BxNy的高价阴离子具有很高的芳香性.
关键词:  C18N2,C18B2,C18BN,芳香性,拓扑共振能
DOI:10.1088/1674-0068/21/02/118-122
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