摘要
本文对3-乙基-5-[2-(3-乙基-2-苯并亚噻唑啉基)亚乙基]罗丹宁分子(简写为BTER)进行了HMO计算和XPS研究,HMO计算的电荷密度和XPS实验结果表明分子内的施受电荷转移效应;用XPS相对峰面积求算其电荷转移量(ρ)为～0.52e/mole,体现在分子中氧原子上的HMO计算电荷转移量(ρ)为0,46e/mole;同时,HMO计算的最高占有轨道能(5.39eV)与XPS价带谱具最低结合能峰相应的结合能(5.4eV)相近,表明BTER的功函数较小。
HMO Calculation and XPS Studies on 3-ethyl-5-(3-ethyl-2(3H)-benzothiazlydine) -ethylidene)-2-thioxo-4-thiazolidene (BTER) were reported in this paper. Both HMO calcu- lated charge density and XPS experimental results showed that there is the charge transfer be- tween intermolecular donor and acceptor groups. The amount (p) of charge transfer calculated using XPS relative peak areas in the molecule is～0.52c / mole conaistent with the HMO calcu- lated amount (p)～0.46e / mole of charge transfer on oxygen atom of the molecule. Morcover, the highest occupied orbital energy according to HMO calculation is closc to the binding energy of lowest binding energy peak on XPS valence spectrum This indicates that the work function of BTER molecule is small
