取代基位置对羟基[60]富勒烯吡咯烷衍生物空间结构的影响  

Effect of Substituent Position on Geometrical Structure of Hydroxy [60] Fullerene Pyrrolidine Derivatives

作　　者：蔡艳华[1] 罗文[2] 张艳华[1] 倪海涛[1] 任莉平[1] 

机构地区：[1]重庆文理学院材料与化工学院,重庆402160 [2]重庆理工大学材料科学与工程学院,重庆401320

出　　处：《材料导报》2013年第4期139-142,共4页Materials Reports

基　　金：重庆市自然科学基金(cstc2012jjA50001);重庆市博士后科研项目特别资助(XM20120035);重庆文理学院科学研究基金(R2012CH10);重庆文理学院重大科研培育项目(2012PYXM04)

摘　　要：为进一步认识羟基[60]富勒烯吡咯烷衍生物的空间结构,借助密度泛函考察了羟基取代位置和取代基数量对羟基[60]富勒烯吡咯烷衍生物空间结构的影响。结果显示,5种羟基[60]富勒烯吡咯烷衍生物的LUMO均集中在[60]富勒烯上,羟基出现在邻位时其衍生物的LUMO和HOMO能量差ΔE最小,而羟基在间位时其ΔE最大。吡咯烷键长和键角并不随羟基数量的增加而呈规律性的变化,但羟基取代基位置对吡咯烷键长和键角的影响由大到小的顺序是:对位、间位、邻位。In order to confirm the geometrical structure of hydroxy [60] fullerene pyrrolidine derivatives, geo- metrical structure of hydroxy 1-60] fullerene pyrrolidine derivatives were investigated by DFT. The results show that LUMO of the five hydroxy [60] fullerene pyrrolidine derivatives focus on [60] fullerene, and the energy gap value be- tween LUMO and HOMO of [60] fullerene pyrrolidine derivatives with 2-hydroxy is the smallest, and the value of [60] fullerene pyrrolidine derivatives with 3-hydroxy is the largest. The bond length and angle of pyrrolidine of the five hydroxy [60] fullerene derivatives do not increase with increasing hydroxyl amount. However, the influence of substituent position on bond length and angle of pyrrolidine from strong to weak is as follows： para-position, meta- position, ortho-position.

关 键 词：富勒烯 取代基 羟基 空间结构 

分 类 号：O621.1[理学—有机化学]