Photoacoustic Spectra of Sm3+, Eu3+, Dy3+ Complexes

The complexes crystals of Sm(Ac)3.4H₂O, Eu(Ac)3.4H₂O and a new complex Dy2(Ac)(NO3)4.12H₂O were synthesized and their PA spectra were determined firstly. All their PA spectra absorptions are interpreted. The fluorescence properties of Sm³⁺, Eu³⁺, Dy³⁺ and the relaxation process models were studied by their PA spectra.     

Photoacoustic Spectroscopy Study on TB3+-GD3+-Sal Complexes

The photoacoustic spectra(PAS) of the coprecipitates Tb³⁺-Gd³⁺-Sal complexes are reported. With the increase of the concentration of Gd³⁺ ion, the PA intensity of complexes decrease firstly, then increase. It is indicated that the addition of the second rare earth ion Gd³⁺ changes the relaxation processes of the complexes. The changes of the fluorescence spectra turn out complementary to the PAS. The intramolecular energy transfer and the intermolecular energy transfer processes in coprecipitates are discussed.     

Photoacoustic Spectroscopy Study on the Luminescence Properties of SM3+ Complexes

The luminescence properties, energy transfer processes and energy levels of solid state Sm³⁺complexes with salicylic acid (SAL) and dibenzoylmethide (DBM) are studied by using photoacoustic (PA) spectroscopy at room temperature. The different energy transfer paths and the efficiency of intramolecular energy transfer between the ligands and the central ion are discussed according to Dexter's theory.     

Photoacoustic Spectroscopic Study on a Pair of Hydrate Isomers for Dinuclear Copper(II) Complexes

Photoacoustic spectroscopy has been used to measure the optical absorption of a pair of hydrate isomers of dinuclear copper (II) complexes with 26-membered hexa-aza-macrocycle. It is found that the absorptions of both isomers in the visible region are quite different, which indicates the diversity of their crystal structures. It is also shows that the difference on absorption properties of the studied isomers is difficult to distinguish by using other conventional spectroscopies.     

TCNQ脂类衍生物及其铜复合物的合成与红外光谱研究

首次合成了7,7,8,8-四氰基对苯醌二甲烷的脂类衍生物: TCNQ(C₂H₄COOR)₂(R=CH₃, C₂H₅, C₃H₇)及其铜电子转移复合物。通过元素分析确定这些化合物的组成, 对这些化合成物在4 000～400 cm-1范围内的主要红外光谱吸收峰进行了归属,并讨论了取代基对TCNQ类衍生物红外光谱的影响及其规律。     

Spectra Studies of Complexes Between Palladium (II), Nickel (II) and Amino Acids

The complexes of Ni (His) 2·H2O, Ni (Gly) 2·2H2O, Pd (His)Cl2·H2O and Pd(Gly) 2·2H2O were synthesized. And the IR, electronic absorption and photoacoustic spectra of these complexes were measured in solid state. The nature of the metal-carboxylate coordinate bond were deduced from the variation in the carboxyl stretching frequencies. And the d-d transition absorptions of these complexes were interpreted quantitatively with the 3d scaling radial theory. Therefore, the structural characterizations were also discussed with their spectral behaviors.     

The Electronic Absorption Spectra of Binuclear Complexes,[Cu(o-phen) (sal)No3 and [Cu2 (sacch)4(im)4] Crystal

The electronic absorption spectra of crystals of the title componds were recorded and the experimental results were explained quantitatively with the ligand field theory and the radial wave function of bound Cu(II) cation. With these spactra, the range of magnetic interactions between two Cu(II) ions of the title compounds are discussed.     

含混杂配体的Zn配合物的分子振动光谱研究

ＭＳ＾２－４（Ｍ＝Ｍｏ、Ｗ、Ｖ等）阴离子由于灵活多样的配位方式可形成特殊的构造单元而被广泛应用于分子设计中,本文对含有ＭＳ＾２－４及１,１０－ｐｈｅｎａｎｔｈｒｏｌｉｎｅ的混配金属配合物Ｚｎ（ｐｈｅｎ）２ＷＳ４和Ｚｎ（ｐｈｅｎ）２ＭｏＳ４的晶体进行红外光谱和拉曼光谱的研究并讨论了谱学与结构的关系。     

D-氨基葡萄糖金属配合物对DNA作用的谱学研究

合成了d－氨基葡萄糖金属配合物Cu(Ⅱ）,Zn（Ⅱ）Ni（Ⅱ）,Fe（Ⅲ）,Co（Ⅲ）金属配合物,并用电子吸收光谱,荧光光谱、表面增强拉曼光谱（SERS）研究了它们与DNA的相互作用。探讨了它们与DNA的作用方式,发现它们在银胶上的吸附方式基本相同,因而有相似的SERS,其中CuGlu,Co（Ⅲ）Glu作为抗癌药物有进一步研究的价值。     

Spectroscopic and Structural Studies of Complex of [CU(DIEN)(CNGE)(ONO2)2] (Dien=Diethylenetriamine,CNGE=Cyanoguanid)

The electronic absorption spectrum (diffuse reflection spectrum) of the crystal of [Cu(dien)(cnge)(ONO₂)₂] has been measured. The experimental results are interpreted quantitatively with ligand field theory and the radial wave function of non-free copper (II), and our calculation values coincide well with the experimental results. As a result, the d-d absorption spectrum was explained satisfactorily. In particular, the structural characterizations whose degree of distortion of crystal structures of three Copper(II) complexes is different in this paper, are also discussed with their spectral behaviors. The experimental data provides significant correlation between the spectra and degree of distortion of coordination structures.     

取代金属(铁、锰、钴、铜、锌)卟啉的光谱分析

对系列取代金属(铁、锰、钴、铜、锌)卟啉化合物的紫外光谱、红外光谱、远红外光谱进行了详尽的测试和分析,揭示了不同结构金属卟啉的光谱规律,从理论上分析了形成光谱规律的原因。针对目前氯化铁卟啉轴向Fe—Cl键远红外表征的报道结果不一致性,采用理论分析与实验测定相结合的方法,探索了氯化铁卟啉中Fe—Cl键远红外吸收规律。研究结果表明：Fe—Cl键的振动吸收频率不是固定不变的,而是与卟啉环的结构有关,且和Fe—Cl的键长呈线性关系。     

胆酸-磷酸-钙三元络合物的红外光谱表征及结构特性

本文详细地研究了胆酸－磷酸－钙三元络合物的结构特性,得一些很有价值的结果。     

三苄基二硫代氨基甲酸锡配合物的红外光谱研究

本文研究了三苄基二硫代氨基甲酸锡配合物的红外光谱，归属了它们的主要红外吸收谱带，探讨了它们随化学结构而变化的规律，确定了二硫代氨基甲酸与锡离子的配位形式。     

稀土配合物分子内能量传递和弛豫过程的光声和荧光光谱研究

将光声光谱和荧光光谱两种互补的手段结合起来 ,从无辐射跃迁和辐射跃迁两个角度讨论了固态稀土配合物的激发 弛豫过程。测定了稀土配合物 (Tb(AA) 3·2H2 O、Tb(AA) 3bpy和Tb(AA) 3phen)固体粉末的光声光谱和荧光光谱。与荧光光谱相结合 ,光声光谱反映了不同配合物发光效率的变化 ,Tb(AA) 3phen、Tb(AA) 3·2H2 O和Tb(AA) 3bpy的发光效率依次增强。研究了配合物的分子内能量传递和弛豫过程 ,配体最低三重态能级与稀土离子共振能级之间的能级差是否匹配是配体敏化中心离子发光的关键因素     

Photoacoustic Spectroscopy Studies on DL-β-Phenylalanine and Pd(Phe)2·H2O Complex

The complex crystal of Pd(Phe)2·H20 was synthesized and its PA spectra (with DL-β-Phenylalanine) were also determined in the range of 280–780nm at room temperature and explained. A method used to resolve the PA amplitude spectrum was suggested. With the phase spectrum of complex, the PA absorption peaks were resolved by this method, and the nonradiative relaxation time of all absorption bands were calculated.     

聚乙烯薄膜材料的红外光谱研究

由于红外吸收光谱法具有许多突出的优点,因此它在许多领域有广泛的应用。在薄膜、合成纤维、橡胶、塑料等高聚物的研究方面,用于单体、聚合物、添加剂的定性、定量和结构分析。一般高聚物的红外光谱中谱带的数目很多,而且不同种类的物质其光谱很不相同,特征性很强。此外红外光谱法的制样和实验技术相对比较简单,它适用于各种物理状态的样品。本实验研究以高聚物薄膜材料做样品,对样品高聚物进行红外光谱分析,分析表明,本实验所用样品高聚物成分为聚乙烯材料,这个实验结果也表明,用红外光谱法鉴定高聚物的组成非常有效。红外光谱法用于定量组分分析,与其它测量方法相比,具有制样简单方便、重复性好和测量精度高的特点。     

Synthesis,Properties and Spectroscopic Studies of Cobalt (II) and Cobalt (III) Complexes with Planar Dithioxamides

The complexes [Coⁱⁱⁱ(LH₂)₃]X₃ (LH₂ = dithiooxamide, N-methyldithiooxamide, N,N′-dimethyldithiooxamide; X = Cl, Br, l) and [CoⁱⁱL]n have been prepared. They were characterized by analyses, thermal techniques, magnetic susceptibilities and spectroscopic (ligand-field, ¹³C-NMR, FT-IR) methods. The vibrational analysis of the prepared complexes is given using NH/ND and CH₃/CD₃ isotopic substitutions. The neutral dithiooxamides exhibit a bidentate chelating S,S-coordination, while the doubly deprotonated dithiooxamido anions act as bis-bidentate bridging S,N/N,S-ligands giving trans polymeric structures. The Co(III) complexes are octahedral with Co^IIIS₆ coordination spheres. A square planar geometry around Co(II) is assigned for the polymeric compounds.     

拉曼光谱在优化处理绿松石中的应用研究

优化处理绿松石的大量面市,给绿松石的鉴定带来了挑战。通过激光拉曼光谱测试分析、压制及人工注塑处理绿松石为研究对象,对优化处理绿松石的激光拉曼光谱特征进行了研究。结果表明,拉曼光谱技术是一种有效鉴别绿松石及其处理品的无损检测方法,OH,H₂O,PO₄ 及CH₂基团的振动模式和频率决定了优化处理绿松石的激光拉曼光谱特征。优化处理绿松石除具绿松石典型拉曼光谱特征外,在2 937和2 883 cm-1处普遍出现一组具鉴定意义的由外来添加物中CH₂伸缩振动及CH₂弯曲振动致拉曼谱带。依据这些特征拉曼谱带,有助于将天然绿松石与优化处理品区分开。该研究为快速、准确、无损鉴别绿松石提供了一种新思路。     

基于紫精羧酸和SCN－离子构建的一维铜配位聚合物的合成、结构及光谱学研究

在4,4’-联吡啶的两端引入芳香羧酸合成得到一种两性离子型紫精衍生物配体-二氯化-1,1’-二（4-羧基-苯亚甲基）-4,4’-联吡啶（H2 BpybcCl2）,作为一种多功能配体,紫精羧酸既具有紫精特殊的功能团,又含有羧基配位基团,因此逐渐成为构建金属-有机框架的一种理想配体。紫精羧酸与硫氰化铜形成的配位聚合物还未见报道。采用溶液扩散法将 H2 BpybcCl2配体与Cu2＋离子和SCN －离子组装得到一个新颖紫精羧酸铜的配合物：[Cu（SCN）2（Bpybc）]（Ⅰ）,并通过X-射线单晶衍射、XRD、元素分析、红外光谱（FTIR）、热重（TGA）分析、液态荧光光谱、UV-Vis DRS光谱等手段对其结构及光谱学性质进行了研究。单晶结构分析显示化合物Ⅰ属单斜晶系,C2／c空间群,晶体数据为：a＝19.508（4）?,b＝9.474（2）?,c＝16.963（3）?,α＝90°,β＝124.92（3）°,γ＝90°。在化合物Ⅰ的结构中,两个SCN －离子与Cu2＋离子配位组成结构单元[Cu （SCN）2],梯形的配体Bpybc桥连结构单元[Cu（SCN）2]沿着[203]方向形成一维“之”字链。这些链之间通过吡啶环和苯环的π—π作用堆积,拓展为三维超分子网络。固体紫外-可见漫反射光谱出现Bpybc配体π—π*跃迁吸收峰和Cu2＋离子 d→ d跃迁吸收峰。液态荧光光谱测试显示化合物Ⅰ水溶液在360 nm光激发下,在533 nm处出现了强的蓝色荧光,该发射带是由紫精羧酸配体分子内电荷转移引起的。     

近红外光谱的海水微塑料快速识别

光谱技术与机器学习算法结合快速识别微塑料, 为微塑料的现场检测提供了极大的技术支持,是一个得到极大关注的新领域。近红外光谱检测技术具有检测速度快、灵敏度高、不损坏样品,且可以在不对样品进行预处理的情况下直接检测等特点,在化学分析、质量检测等领域广泛应用。本文基于近红外光谱检测技术,研究比较了结合Support Vector Machine（SVM）和Extreme Gradient Boosting（XGBoost）两种机器学习分类算法,构建微塑料的高速有效识别分类模型。采用微型近红外光谱仪采集了20种常见的微塑料标准样品的光谱数据,为了防止过拟合,对每种样品多次采样,共收集了1 260个微塑料样本,每个样本包含512个数据点。利用XGBoost算法进行特征重要性排序,共提取了对识别准确率影响较大的65个数据点。分别采用SVM算法和XGBoost算法对数据降维后提取的65个数据点建立微塑料快速识别模型,并运用网格搜索（GridSearchCV）对XGBoost算法影响较大的超参数进行选取,确定n_estimators,learning_rate,min_child_weigh,max_depth,gamma的最佳超参数分别为700,0.07,1,1,0.0。为了提高模型的稳定性,识别速率和泛化能力,对模型采用10折交叉验证和混淆矩阵评估;研究结果表明,XGBoost模型对微塑料的识别准确率为97%,而SVM模型对微塑料的识别准确率为95%;XGBoost模型对微塑料识别的正确率优于SVM模型。综上所述,XGBoost模型微塑料识别整体性能优于SVM模型,为实际微塑料快速识别提供技术支撑。