【摘 要】
：
采用密度泛函B3LYP(Becke,three-parameter,Lee-Yang-PaH)/6-311++G**和HF(Hartree Fock)/6-311++G**方法,从理论上探讨了2-F-环氧丁烷分别与几种常见而重要的生物小分子咪唑
【机 构】
：
天水师范学院生命科学与化学学院,甘肃高校分子材料设计与功能省级重点实验室,
论文部分内容阅读
采用密度泛函B3LYP(Becke,three-parameter,Lee-Yang-PaH)/6-311++G**和HF(Hartree Fock)/6-311++G**方法,从理论上探讨了2-F-环氧丁烷分别与几种常见而重要的生物小分子咪唑(Iminazole)、噻唑(Thiazole)和恶唑(Oxazo1e)等分子间的弱相互作用,发现分子间同时存在N…H常规氢键和C-F…H-C赝氢键结构.弱相互作用能计算表明3个复合物的相对稳定性相当.计算结果表明,在C-F…H-C赝氢键结构中,与电子的直接供体F密切相关的共价键C-F键长增大,伸缩振动的频率红移,而作为电子受体的H-C基团,其C-H键伸缩振动光谱蓝移;另外,电子密度拓扑性质表明C-F…H-C赝氢键的共价性及离子性均与常规氢键相当.
By using B3LYP (Becke, three-parameter, Lee-Yang-PaH) / 6-311 ++ G ** and Hartree Fock / 6-311 ++ G ** methods, -F-butylene oxide weakly interacts with molecules such as Iminazole, Thiazole and Oxazo1e, respectively, which are common and important molecules. It is found that there exist coexistence of N ... H Hydrogen bonds and CF ... HC pseudo-hydrogen bond structures. The calculation of the weak interaction energy shows that the relative stability of the three complexes is comparable. The calculated results show that in the CF ... HC pseudo-hydrogen bond structure, the electron direct donor F is closely related Of the covalent bond CF bond length increases, the frequency of stretching vibration redshift, and as the electron acceptor HC group, its CH bond stretching vibration spectrum blue shift; In addition, the topological properties of electron density CF ... HC pseudo-hydrogen bond Covalent and ionic are quite similar to conventional hydrogen bonds.
其他文献
Samples of five types of coal and oil shale from the Daqing region have been subjected to co-pyrolysis in different blending ratios with thermo-gravimetry (TG).
Background It is a challenge for the surgeons to accurately diagnose the pancreatic masses preoperatively,which decides the choice of surgical managements and s
Background Multi-locus sequence typing (MLST) is widely used to explore the population structure of numerous bacterial pathogens.However,for genotypically-restr
该文从挂篮荷载计算、施工流程、支座及临时固结施工、挂篮安装及试验、合拢段施工、模板制作安装、钢筋安装、混凝土的浇筑及养生、测量监控等方面人手,介绍了S226海滨大桥
The plant NHX gene family encodes Na+/H+ antiporters which are crucial for salt tolerance,potassium homeostasis and cellular pH regulation.Understanding the rol
Background Increasing prevalence of Staphylococcus aureus (S.aureus),particularly methicillin-resistant S.aureus (MRSA) has been reported in China.In this study
Objective This review discusses progress in the studies of hepatitis B virus (HBV)/human immunodeficiency virus (HIV) coinfection and focuses on the interaction
The flotation separation of scheelite from fluorite and calcite using dodecyltrimethylammonium chloride (DTAC),dodecyldimethylbenzylammonium chloride (DDBAC),or
Graph clustering has been widely applied in exploring regularities emerging in relational data.Recently,the rapid development of network theory correlates graph
Sclerosing angiomatoid nodular transformation (SANT) of the spleen,a newly defined primary lesion of the spleen,is very rare.Immunohistochemistry is the only wa