不同方法制备的CO2-3替换磷灰石固溶体晶体化学的FTIR研究

采用不同方法制备了CO2-3替换的磷灰石固溶体,利用FTIR结合XRD对其进行了晶体化学研究,结果表明均相沉淀法制备的碳羟磷灰石(CHAP)属B型替换且替换方式是[CO3·OH]四面体替换[PO4]四面体;固相离子交换法制备的CHAP属A型替换且替换方式是[CO3]三角形配位体替换通道位置的OH-;固相反应法制备的碳氟磷灰石(CFAP)属B型替换,其替换方式是[CO3·F]四面体替换[PO4]四面体;sol-gel法制备的CHAP属AB混合型替换,其Ψ3分裂为Ψ3-1,Ψ3F,Ψ3-4.高斯函数法拟合表明Ψ3F峰是A型替换的Ψ3-2与B型替换的Ψ3-3的叠合.当WCO2-3＜3.34%时,随CO2-3含量增加,A型替换量增大,且当WCO2-3=3.34%时达最大值,当3.34%＜WCO2-3＜7.52%时,随CO2-3含量增加,B型替换量增大,且当WCO2-3= 7.52%时亦到饱和.     

傅里叶变换红外光谱与拉曼光谱分析碳青霉烯药物亚胺培南的结构特征

本文采用傅里叶变换红外光谱和激光拉曼光谱对碳青霉烯药物亚胺培南进行光谱检测,并对其的分子振动光谱与结构特征进行分析和探讨,分析了亚胺培南在固相状态下的结构形式,从而为药物合成及质量控制提供了重要的参考价值。     

Optical Spectroscopy and Theoretical Studies in Calixarene Chemistry

This review summarizes different applications of optical spectroscopic methods in calixarene chemistry including UV/Vis spectrometry, vibrational spectroscopic techniques (FTIR and Raman spectroscopy), luminescence spectroscopy (including fluorescence and phosphorescence), ellipsometry and various optical microscopic methods. Moreover, the results of theoretical studies (AM1, PM3, DFT, ab initio, etc.) are summarized based on selected papers in the field of conformational studies, thermodynamics and complexation features. About 300 references are processed systematically from the results reported mainly in the recent years with emphasis on the potential of practical application of these molecules.     

Adsorption of dicarboxylates on nano-sized gibbsite particles: effects of ligand structure on bonding mechanisms

The adsorption of the dicarboxylates o-phthalate, maleate, fumarate, malonate, and oxalate (representing ligands with the general composition ⁻O₂C---C_n---CO₂⁻; n=0, 1, or 2) on gibbsite were studied by means of quantitative batch adsorption experiments and attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy. The interpretations of ATR-FTIR spectra were aided by comparison with IR spectra of solution species and by results from theoretical frequency calculations. The main objectives of the study were to identify the molecular level bonding mechanisms of the dicarboxylates to gibbsite, and to investigate how these were influenced by the composition and structure of the ligands. Carboxylates with n=2 formed predominantly outer sphere complexes, whereas the importance of inner sphere complexes progressively increased for n=1 and 0. The inner sphere structures were identified as mononuclear chelates with one oxygen from each carboxylate group bonded to Al(III) at the surface. This showed the importance of chelate ring structure for the formation of inner sphere surface complexes, with stabilities of the complexes increasing in the order seven-membered ring less than six-membered ring less than five-membered ring. For ligands with n=2 only small variations in surface speciation were observed as a function of steric factors; irrespective of the relative positions of the carboxylate groups and bulkiness of the ligands outer sphere bonding is the dominating adsorption mode. Adsorption experiments were also conducted with gibbsite particles exhibiting differences in shape and surface roughness. These experiments showed that inner sphere complexes were favored on the less well-developed and more irregular gibbsite particles.     

Structural Changes of Water Molecules Upon the Reduction of Quinones in The Reaction Center from Rhodobactery Sphaeroides

1 Results The photosynthetic bacterial reaction center (RC) is a membrane protein complex.The RC is composed of three protein subunits and redox components such as bacteriochlorophylls, bacteriopheophytins,and quinones.The RC performs the photochemical electron transfer from the bacteriochlorophyll dimer through a series of electron donor and acceptor molecules to a secondary quinone,QB.QB accepts electrons from a primary quinone,QA,in two sequential electron transfer reactions.The second electron trans...     

付里叶变换红外光谱仪的操作参数对光谱的影响

本文以二苯基甲酮的ＫＢｒ压片为标样，在Ｂｒｕｋｅｒ ＩＦＳ １２０ＨＲ付里叶变换红外光谱仪上系统考察了该仪器折一些重要操作参数（光源光栏、切趾函数、扫描速度）对光谱质量（信噪比，分辨率）的影响。从而获得了测样时的优化操作条件。     

FTIR和ESR法研究离聚体溶液中的离子相互作用

磺化乙丙三元共聚物(SEPDM)离聚体在二甲苯/5％正己醇混合溶剂中具有特异的粘浓关系和粘温关系,估计是由于金属离子被己醇溶剂化而影响离子间相互作用引起的,但尚未有更多的实验数据加以验证.本文用FTIR和ESR方法对SEPDM离聚体溶液作进一步考察,发现金属离子与己醇确实存在溶剂化效应,溶剂化程度与离子的大小、浓度和温度有关,它直接影响离子在溶液中存在的状态(单离子或离子聚集体),这些结果为从分子水平了解离聚体溶液性质提供了理论根据.用波谱方法研究离聚体溶液中的离子相互作用尚鲜见报道.     

GC-MS与GC-FTIR联合测定C9烃馏分组成

混合碳九组成复杂,估计为环状烯烃、芳烃、多环烃、烷烃等,目前该产品主要用于生产石油树脂。随着我国乙烯生产能力的不断扩大,其产量也在不断增加,为充分利用碳九资源,研究开拓其新的应用领域非常必要。而此研究的首要条件在于对其组成进行较为全面、准确地分析。传统的分析方法不能对其组成提供详尽的数据资料,直接影响了对碳九进行综合利用研究。GC-MS兼有GC的高效分离能力与MS很好的定性功能,且灵敏度较高,是分析有机混合物十分有效的手段。本文将GC-MS应用于碳九组成的定性分析中。但由于碳九组分中含有较多的同分异构体如三甲苯与二甲苯等,同分异构体的质谱图几乎相同,GC-MS对其不易鉴别,而红外(FTIR)对有机物同分异构体尤其苯系物的异构体具有非常好的鉴别能力。因此本文将GC-MS与GC-FTIR联合使用,对碳九组成进行定性分析,样品定量采用色谱氢火焰检测器峰面积归一化法得到的各组分峰面积相对百分含量,较好地解决了碳九组分的定性定量问题,为开发碳九新的应用领域提供依据。     

Calorimetric approach to tetronic/water interactions

Tetronic^®comprises X-shaped copolymers formed by four poly(propylene oxide) (PPO) andpoly(ethylene oxide) (PEO) block chains bonded to an ethylene diamine centralgroup. Micellization behaviour of three representative Tetronics (T304, T904and T1307) was characterized to gain an insight into the interactions betweenthe copolymer unimers and the state of water in their solutions. The enthalpyof demicellization, recorded at 37°C in an isoperibol microcalorimeter,indicated that the process was in all cases exothermic and the enthalpy rankedin the order T1307≥T904>>T304. Micellization is entropy-driven owing tohydrophobic interactions between the PPO chains.DSC analysisshowed that the crystallization and melting peaks of the free water remainingin T304 and T904 solutions were progressively shifted toward lower temperaturesas the surfactant proportion increased, owing to a colligative effect. Boundwater corresponded to 3 water molecules per EO repeating unit. In the caseof T1307, which has longer PEO chains, a splitting of the melting peak wasobserved, one peak appearing around 0°C due to free water and anotherat –15°C due to interfacial water. As T1307 proportion raised, theenthalpy of the former decreased, whilst the enthalpy of the latter increased.In 40% T1307 solutions, interfacial water overcame the proportion of freewater; there being 1 interfacial and 3 bound water molecules per EO repeatingunit. Gaussian deconvolution of FTIR spectra also enabled to characterizethe evolution of free water as a function of Tetronic proportion. The dependenceof micellization and water interaction behaviour on Tetronics structure shouldbe taken into account to use these copolymers as drug solubilizers and micellarcarriers.     

平朔气煤的煤岩显微组分结构研究

用显微光度计、扫描电子显微镜(SEM)、傅立叶变换红外光谱(FTIR)、X射线衍射光谱(XRD)和X光电子能谱(XPS)等测试手段研究了平朔气煤的等密度梯度离心分离(DGC)显微组分富集物的结构。结果表明,镜质组和稳定组结构相似,含氧基团基本相同,但丝质组结构则不同,它含有较多的羧基和羰基。根据实验结果讨论了三种显微组分的大分子结构,认为它们是由许多结构相似而又不相同的结构单元所构成。镜质组和稳定组的单元核心主要为脂环、缩聚芳环,环数为5—6个;丝质组单元核心主要为缩聚芳环,环数为7—8个,环缩合程度最高,芳香层片在空间排列规则,相互定向程度大。