摘要
利用HeI紫外光电子能谱(PES)首次得到一组缩胺基脲衍生物的PES谱图.并利用RHF(6-31G^(?))计算了它们的电子结构,解析了实验谱,分析和说明与实验电离能所对应的分子轨道的特征.论证了计算结果与实验值间很好的相符关系.并通过实验和计算结果,讨论了这类化合物取代基的影响和为何缺乏生物活性.
A set of HeI photoelectron spectra of semicarbazone derivatives are obtained by experiments. Their electronic structures are calculated by using ab initio RHF (6-31G* * ) method, The characters of the molecular obitals corresponding to the IPs bands are also shown. The assignment of PES bands for the compounds studied is given out. Good linear relationship between the calculation and experimental results is found. The lack of bioactivity for semicarbazone derivatives is also discussed.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1999年第3期251-257,共7页
Acta Chimica Sinica
基金
河北省自然科学基金
