C_(180)异构体分子的半经验量子化学分析  

Semi-empirical quantum-chemical analyses of C_180 isomeric molecules

作　　者：沈海军[1] 史友进[1] 

机构地区：[1]南京航空航天大学航空宇航学院,江苏南京210016

出　　处：《计算机与应用化学》2005年第10期895-898,共4页Computers and Applied Chemistry

基　　金：南京航空航天大学创新基金(05013B)

摘　　要：为了研究碳富勒烯异构体的电子结构、稳定性与物理化学特性,本文采用AMl半经验量子力学方法,计算了线形3C60 聚合体,三角形3C60聚合体、以及C180富勒烯等三种C180分子的几何构型、电子结构、分子能量以及疏水常数、极化率、折射率与偶极矩,然后,根据计算结果,分析了三种C180异构体分子的化学稳定性与物理化学特性。研究结果表明,三种分子的形成均为吸热,线形3C60聚合体、三角形3C60聚合体的稳定性相当,而C180富勒烯分子具有较好的稳定性。In order to investigate the electronic structure, stability and physicochemical properties of fullerene isomers, AM1 semi-empirical quantum-mechanical simulations at the RHF level are performed to obtain the geometrical configuration, electronic structure, molecular energy, hydrophobic constant LogP, refractivity, polarizability, and dipole moment for three kinds of C180 isomers-linear 3C60 polymer,triangular 3C60 polymer and C180 fullerene. Further the geometrical configuration, frontier molecular orbitals and their energy levels, net charge distribution, and molecular energy of the three C180 isomers are discussed detailedly. The results show that all the three C180 isomers are endothermic in nature, and the C180 fullerene has the superior chemical stability.

关 键 词：富勒烯 量子力学 物理化学特性 

分 类 号：O635.1[理学—高分子化学] O641.121[理学—化学]