Theoretical Investigations into the Intermolecular Hydrogen-bonding Interactions between Azacyclopentane-2-one and N-Methylol Ethanone

The structures of the complexes formed between N-methylol ethanone(model molecule of ceramide) and azacyclopentane-2-one(the model molecule of azone) have been fully optimized at the B3LYP/6-311++G** level.The intermolecular hydrogen bonding interaction energies have been calculated by using the B3LYP/6-311++G**,B3LYP/6-311++G(2df,2p),MP2(full)/6-311++G** and MP2(full)/6-311++G(2df,2p) methods,respectively.The results show that strong O–H···O=C,N–H···O=C and C–H···O=C hydrogen bonds could exist between azacyclopentane-2-one and N-methylol ethanone.The formation of the complexes might change the conformation of ceramide molecule and thus cause better percutaneous permeation for the drugs.This is perhaps the origin of the permeation enhances the activity of azone for medicament,as is in accordance with the experimental results.The hydrogen-bonding interactions follow the order of(a) (c) (b) (d) (g) ≈(e) ≈(i) (h) (f).The analyses of frequency,NBO,AIM and electron density shift are used to further reveal the nature of the complex formation.In the range of 263.0~328.0 K,the complex is formed via an exothermic reaction,and the solvent with lower temperature and dielectric constant is favorable to this process.     

发展一类新的光谱分析方法--声致发光法

声致发光是超声波空化效应在溶液中引发的次级效应，上个世纪80年代起，研究人员开始将这一新的发现应用于化学分析、医学检验与环境监测。本文论述了包括作者在内的研究者在该领域的研究进展，主要包括声致发光在癌症监测中的应用，作为一种新型的原子发射光谱在元素分析中的应用以及推广于环境监测分析中的情况。     

高温超导体Y-Ba-Cu-O相变的正电子湮没研究

在相变温度附近同时测量了电阻、正电子寿命谱和多普勒增宽能谱.发现在相变区域正电子的平均寿命τ_m、多普勒增宽线形参数H、S无规振荡,估计与晶格的稳定性有关,似乎支持以双极化子理论为主的超导机制.