偶氮类化合物热相变动态过程的二维相关拉曼光谱研究

利用变温傅里叶变换拉曼光谱（ＦＴ－Ｒａｍａｎ）研究含偶氮苯基长链脂肪酸化合物８Ａ５Ｈ固体的热相变。二维相关光谱分析技术被应用到以温度为变量的同步和异步相关计算，目的在于研究该化合物中不同基团在热相变过程中取向变化过程以及变化趋势、步骤等一系列的动态结构变化。展示了研究偶氮类化合物热致相变过程中结构动态新的研究方法，同时也为二维相关光谱的应用拓宽了新的研究领域。     

水和重水的拉曼光谱研究

本文对水和重水进行了近红外ＦＴ－Ｒａｍａｎ光谱测试。探讨了随着激发功率的增加，水和重水内部分子结构变化的规律，并运用去卷积技术对所得到的光谱进行了分峰处理，看出水分子的氢键有断裂趋势，并给出了一些定性解释，为今后进一步开展水溶液体系的近红外ＦＴ－Ｒａｍａｎ光谱的研究工作打下了一定基础。     

亚麻油组份的红外和拉曼光谱分析

亚麻油是重要的天然保健油。本文采用ＦＴＩＲ和ＦＴ－Ｒａｍａｎ光谱法定性分析了该油的组成,结果显示,亚麻油的各组分有其特征的ＩＲ和Ｒａｍａｎ频率,可以彼此区分开,这为今后亚麻油的定量分析和在线监控提供了重要的依据。     

萘和菲的FT拉曼光谱定量分析研究

本文研究了萘和菲固体混合物以及萘菲的苯溶液拉曼光谱,比较了固相和液相萘菲的拉曼光谱行为,找出了强度随含量发生明显变化的拉曼位移及相互关系,为定量分析有机包裹体中的萘菲奠定基础     

槲皮素的表面增强拉曼光谱研究

本文报告了利用高效薄层色谱（ＴＬＣ）分离技术和表面增强拉曼散射技术（ＳＥＲＳ）的结合，建立了分析中草药有效成分槲皮素的新方法。ＳＥＲＳ结果揭示出，在ＴＬＣ原位约３μｇ样品就可获得槲皮素的主要振动特征谱带。从而阐明了ＴＬＣ—ＳＥＲＳ的有效结合，可对中草药化学成分进行高灵敏度的检测。     

肿瘤和正常组织的FT—Raman与FT—IR研究

本文运用ＦＴ－Ｒａｍａｎ光谱法研究肠、胃、十二指肠、口腔腮腺等部位正常组织与肿瘤组织，发现正常组织与肿瘤组织在Ｒａｍａｎ光谱上表现出较为明显的差别，这一结果与我们先前所得到的红外光谱结果相一致。此研究说明Ｒａｍａｎ光谱亦有潜力发展成为一种活体，原位，无损诊断肿瘤的新方法。     

不同干燥法制备纳米TiO2光催化剂的光谱研究

本文分别用常态、超临界乙醇和超临界CO2干燥法干燥钛酸正丁酯的醇凝胶，制备纳米TiO2光催化剂。应用XRD，FTIR，FT－Raman和Fluorescent spectrum(FS)等光谱技术对催化剂进行了表征。以光催化降解罗丹明B为模型反应，比较所得样品光催化活性。实验结果表明，不同干燥方法对催化剂的晶相结构、半导体能带结构、光吸收性能、表面性质及光催化活性均产生显著的影响，用超临界CO2干燥法制备的TiO2光催化剂具有较好的光催化活性。     

胃癌组织与正常组织样品FTIR研究

用傅里叶变换红外光谱仪研究胃癌组织及相应正常组织的红外光谱。结果表明癌组织样品与正常组织样品的红外光谱在峰形、峰强度、峰频率等方面均存在明显差异。讨论了磷酸二酯基团（PO2^-）的对称和反对称伸缩振动;CH3、CH2基团的伸缩及弯曲振动;C－O基团伸缩振动峰的变化。并从蛋白质、核酸氢键的角度以及膜脂碳氢链排列及构象变化角度分析了发生变化的原因。磷酸二酯基团（PO2^-）的对称伸缩振动vs,PO2^-呈现有规律性变化,即癌化后由平均1080．92cm^-1向高波数方向位移到平均1085．93cm^-1处,反对称伸缩振动vas,PO2^-由平均位于1239．64cm^-1位移到平均位于1238．73cm^-1处,表面核酸骨架上磷酸二酯基团中的氧原子形成氢键的程度加强了。另外膜脂分子中的CH2弯曲振动δCH2也呈有规律地向高波数方向移动,癌化后由平均位于1455．23cm^-1位移到1457．37cm^-1处,表面了膜脂双分子层结构中磷脂分子CH2链无序程度加大了。细胞蛋白的C－O伸缩振动谱带VC-0由平均位于1166．08cm^-1位移到平均位于1166．58cm^-1,表明癌化后细胞蛋白的C－O基团氢键的程度下降的。     

甲状腺癌组织的傅里叶变换拉曼光谱研究

利用傅里叶变换拉曼光谱仪得到了甲状腺癌和甲状腺正常组织样品的拉曼光谱,这2种组织样本的拉曼特征峰主要出现在400～3 500 cm-1的波长范围内。在甲状腺正常组织的拉曼光谱中位于503和758 cm-1处有两个特征峰,758 cm-1处峰指认为苯环的环振动,503 cm-1处的拉曼峰经分析初步指认为C—Ⅰ伸缩振动,这2个特征峰在甲状腺癌的拉曼光谱中均消失。在甲状腺正常组织的拉曼光谱中位于3 062和1 003 cm-1处酪氨酸的特征峰,在甲状腺癌组织的拉曼光谱中,这2处峰的相对强度明显降低。因此,拉曼光谱法有望成为甲状腺癌诊断的有效方法。     

Quantum Chemical Vibrational Study,FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone

The Fourier Transform Infrared (FTIR) and Fourier transform Raman (FT-Raman) spectra of 1,3-Diphenyl Propenone were recorded in the regions 4 000～400 and 4 000～100 cm-1, respectively, in the solid phase. Molecular electronic energy, geometrical structure, harmonic vibrational spectra was computed at the DFT/ 6-31G(d,p) and three parameter hybrid functional Lee-Yang-Parr/6-31G(d,p) levels of theory. The vibrational studies were interpreted in terms of potential energy distribution (PED). The results were compared with experimental values with the help of scaling procedures. Most of the modes have wave numbers in the expected range and are in good agreement with computed values and also the molecular properties of Mulliken population analysis have been calculated. Besides, thermodynamic properties were performed.     

Vibrational Spectroscopic Study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl) Amino] Ethyl] Phenyl] Methane Sulfonamide

The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000～400 and 4 000～400 cm-1 respectively, for N-[4-[1-hydroxy-2-[(1-methyl ethyl) amino] ethyl] phenyl] methane sulfonamide (HPAEPMS) molecule. Theoretical calculations were performed by ab initio Density Functional Theory (DFT) method using 6-31G(d,p) basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement.     

FT-Raman spectroscopy study of solvent-in-salt electrolytes

Cation–anion interaction with different ratios of salt to solvent is investigated by FT-Raman spectroscopy. The fitting result of the C–N–C bending vibration manifests that the cation–anion coordination structure changes tremendously with the variation of salt concentration. It is well known that lithium-ion transport in ultrahigh salt concentration electrolyte is dramatically different from that in dilute electrolyte, due to high viscosity and strong cation–anion interaction. In ultrahigh salt concentrated "solvent-in-salt" electrolyte(SIS-7#), we found, on one hand, that the cation and anion in the solution mainly formed cation–anion pairs with a high Li~+coordination number(≥ 1), including intimate ion pairs(20.1%) and aggregated ion pairs(79.9%), which not only cause low total ionic conductivity but also cause a high lithium transference number(0.73). A possible lithium transport mechanism is proposed: in solvent-in-salt electrolytes, lithium ions' direct movement presumably depends on Li-ion exchange between aggregated ion pairs and solvent molecules, which repeats a dissolving and re-complexing process between different oxygen groups of solvent molecules.     

拉曼光谱法快速鉴别黄芩中药材

本文利用付里叶变换拉曼光谱法和计算机辅助比对软件对 1 2个不同产地、不同种植方式及不同采集时间的中药材黄芩进行了快速鉴别 ,结果表明可以由拉曼光谱的特征频率与强度鉴别不同种植方式的黄芩样品。此鉴别方法与常规的光谱法相比具有更直接、快速 ,不破坏样品的原性质的特点 ;与传统的药材鉴别方法相比更准确 ;与民间传统的鉴别方法相比更具有科学性。     

Interaction of Scopolamine and Cholesterol with Sphingomyelin Bilayers by FT-Raman Spectroscopy

The interaction of scopolamine and cholesterol with sphingomyelin bilayers has been investigated by FT-Raman spectroscopy in head-group region (600-1000 cm^-1), the C-C stretching (1000-1200 cm^-1), CH₂ deformation (1400-1500 cm^-1) and the C-H stretching (2800-3000 cm^-1) mode regions. The results indicate that scopolamine and cholesterol do not change the conformation of O-C-C-N⁺ backbone in the choline group of sphingomyelin bilayers, the polar headgroup is still extending parallel to the bilayer surface and 0-C-C-N⁺ group is still in its gauche conformer. Scopolamine and cholesterol lower the order of the interface, the interchain, CH₂ crystal lattices and the lateral chain-chain packing, and increase their fluidity.     

NMR and FT-Raman Studies on the Interaction of Lanthanide Ions with Sphingomyelin Bilayers

The interactions of lanthanide ions with sphingomyelin bilayers have been studied by using 2D NOESY spectroscopy and FT-Raman spectroscopy methods. The results indicate that lanthanide ions, as well as divalent calcium, combine mainly to the phosphate group in the polar headgroup and do not change the conformation of O-C-C-N⁺ backbone in the choline group of sphingomyelin bilayers. The polar headgroup is still extending parallel to the bilayer surface and O-C-C-N⁺ group is still in its gauche conformer.     

H2O/KDEHP(75%)-HDEHP(25%)/n-HEPTANE微乳体系表面活性剂与水相互作用的谱学研究

利用傅里叶变换拉曼光谱和傅里叶变换红外光谱对H2O/KDEHP(75%)-HDEHP(25%)/n-HEPTANE微乳体系的表面活性剂疏水链和极性头基与水分子的相互作用进行了研究.结果表明:当加水量由W0＝1增加至43时,表面活性剂极性头基[PO2]-的反对称伸缩振动由1 233 cm-1移至1 207 cm-1,其对称伸缩振动由1 094 cm-1移至1 089 cm-1.表面活性剂疏水链的堆积结构也发生了变化,表现在拉曼光谱上为碳氢振动吸收峰的峰高比Ir(I2 962/I2 875),Ir(I2 937/I2 875),Ir(I2 916/I2 875)和Ir(I2 903/I2 875)随加水量增大而增大.结合二阶导数谱和傅里叶变换退卷积谱,本文还对KDEHP和HDEHP的存在状态进行了探讨,认为体系中表面活性剂分子有多种存在状态.     

变温FT-Raman光谱研究一种手性液晶的相变

利用ＦＴ－Ｒａｍａｎ光谱研究了一种含手性基团的液晶分子的相变过程，并对不同温度点及相转变点的拉曼光谱进行了简单的指认，对在不同晶体中分子的结构与取向进行了简单的分析。