烷烃链分子电荷迁移机理的理论研究

Theoretical Study of the Charge Transfer in Alkyl Chains

利用密度泛函理论在B3LYP/6-311+G*基组水平上以两类饱和烷烃分子链体系为研究对象:CnH2n+1OH(n=10,12,14,16,18)和C12H25X(X=Cl,OH,NH2),讨论了烷烃链分子中末端官能团、分子链链长对分子电子结构的影响以及电荷迁移机理.计算结果表明:末端官能团对分子电子结构影响较大,分子链链长对分子电子结构影响则相对较小,而饱和烷烃链分子的电荷迁移属于空穴传输机理,而不是电子传输机理.

Charge transfer of alkyl chains is studied by density functional theory calculations at the B3LYP/6-311＋G＊ level.Two different series of saturated hydrocarbon chains,CnH2n＋1OH（n=10,12,14,16,18） and C12H25X（X=Cl,OH,NH2） are used for discussing the effects of chain length,end group on the charge transfer properties of alkyl chains,and charge transfer mechanism.Computational results show that the end effect plays a key role on electronic structures,while the effect of chain length on their conductive character is much smaller,and that the charge transfer in alkyl chains should be hole migration,not an electron transfer mechanism.