【摘要】 研究了二茂铁及其衍生物(甲酰二茂铁,乙酰二茂铁,甲醇二茂铁和乙酸二茂铁)的电化学行为,运用结构理论给出了二茂铁D5点群群轨道能级图与二茂铁衍生物的前线轨道能级图,得出在二茂铁分子结构中1e2(dx2-y2,dxy)与3a1(dz2,4s)分别属于分子前线轨道中的HOMO和LUMO。同时用密度泛函理论(DFT)在LANL2DZ基组水平上对其结构进行了全优化,得到了二茂铁及其衍生物前线最高被占轨道(HOMO)能量值,Fe原子净电荷,对其电化学行为与前线轨道能级相对大小进行了验证。更多还原

【Abstract】 The electrochemical behavior of ferrocene and its derivatives was investigated.The diagrams of D5 point group orbital energy levels of ferrocene and the frontier orbital energy levels of the ferrocene derivatives were obtained.It was found that le2(dx2,dy2,dxy)and 3a1(dz2,4s)were the HOMO and LUMO respevtively for the ferrocene.Full geometry optimization of ferrocene and its derivatives had been performed by the density functional theory at the B3LYP/LANL2DZ level.The energies of HOMO and the net charges of Fe atom were listed.The study showed that electrochemical properties were related to the frontier orbital energy levels.更多还原