扶手椅型单壁碳纳米管氮烯环加成异构体结构和性质的理论研究  

THE THEORETICAL INVESTIGATION ON THE NITRENES CYCLOADDITION OF ARMCHAIR SINGLE WALLED CARBON NANOTUBES

作　　者：张翀[1] 尚贞锋[1] 李瑞芳[1] 王贵昌[1] 郑庆辉[1] 潘荫明[1] 赵学庄[1] 

机构地区：[1]南开大学化学系,天津300071

出　　处：《南开大学学报（自然科学版）》2004年第2期97-101,共5页Acta Scientiarum Naturalium Universitatis Nankaiensis

基　　金：国家自然科学基金资助项目(20073022)

摘　　要：用AM1方法研究了(3,3)、(4,4)、(5,5)和(6,6)扶手椅型单壁碳纳米管(ASWCNTs)以及其氮烯环加成异构体的结构和性质,并重点讨论了这些异构体之间的转化关系.POAV分析表明,扶手椅型单壁碳纳米管的直径越大,张力就越小,π-π共轭作用也越强.In this paper, the armchair single walled carbon nanotubes(ASWCNTs) of (3, 3),(4,4), (5,5),(6,6) and their cycloaddition derivatives(NH<ASWCNTs) were optimized using AMI method in Gaussian 94 program. The possibility of translation between these isomers was also discussed. POAV analysis suggested that, the ASWCNTs with small er diameter have stronger strain and a much weaker π-π conjugated interaction.

关 键 词：扶手椅型单壁碳纳米管 氮烯 环加成异构体 AM1方法 POAV分析 

分 类 号：O641.12[理学—物理化学]