三螺旋核酸polyU*polyA*polyU的喇曼光谱和晶格动力学研究

由于三螺旋核酸在医疗、诊断和生物技术应用中的重要性 ,越来越受到人们的关注 .对溶于 0 .2 5mol/ L的 Na Cl磷酸缓冲液的三螺旋核酸 poly U· poly A· poly U的喇曼光谱进行了测量 ,在 750～ 1 2 50 cm- 1范围内获得了高信噪比的光谱图 .利用晶格动力学方法计算了Anott模型的主链振动模式 .根据势能分布矩阵对每一个喇曼谱线进行了指定 .结果表明poly U· poly A· poly U的三条单链具有相似的简正模式 ,没有一条喇曼线独属于某个单链 .理论同实验符合的事实说明溶液中的 poly U· poly A· poly U采用了 A型结构     

BaTiO3和Ce:BaTiO3单晶的高温喇曼散射研究

从室温至180℃测量了BaTiO₃和Ce:BaTiO₃单晶的偏振喇曼谱,在X(ZZ)Y几何配置下发现了三条频率分别为986,1204和1480cm^-1的新谱线.根据喇曼散射截面的温度依赖关系,确认这些新谱线对应二阶喇曼散射,而A₁(TO)谱中位于275和514cm^-1处的非对称宽峰则属于一阶喇曼散射.在此基础上,对立方相BaTiO₃的喇曼谱和结构相变机制进行了讨论.通过比较B     

若丹明B荧光增强二硫化碳高阶受激喇曼散射

 利用若丹明B乙醇溶液的荧光改变了二硫化碳的一至三阶Stokes喇曼谱线的强度分布,选择性地增强了三阶Stokes喇曼谱线。在泵浦功率密度为~560MW^.cm^-2时,对染料摩尔浓度分别为~10^-5、cm^-5散射池和~10^-4、1cm散射池进行实验,观察到二硫化碳的三阶Stokes喇曼谱线与染料激光形成的共振增强现象及、二阶Stokes喇曼谱线的部分或完全耗尽。     

喇曼光谱对血糖的半定量分析

血糖检测一般采用酶化和生化方法,但这些方法都是有损破坏性的检测方法.本文利用喇曼光谱技术来检测血糖浓度,并且建一种新的数据分析方法来分析血糖的含量,以探索一种无损、快速的血糖检测方法.以小白鼠为实验模型,麻醉的小白鼠在注射葡萄糖后半个小时开始抽取小鼠尾巴处的血液进行喇曼光谱的获取,此后每间隔15 min对小鼠尾巴进行抽血并获取血液的喇曼光谱,在每次测量小鼠血液喇曼光谱的同时用血糖仪来监测血糖浓度的变化情况以用来做参比.1 125 cm^-1是葡萄糖的喇曼特征峰,血液中的葡萄糖称为血糖,因此我们把血液光谱中的1 125 cm^-1作为血糖峰,1 549 cm^-1为血红蛋白的喇曼特征峰,人体中的血红蛋白是稳定的,所以本文以血红蛋白的峰1 549 cm^-1作为内标来研究血液喇曼光谱中血糖峰的强度.结果表明1 125 cm^-1/1 549 cm^-1的变化可以很好地与血糖变化相对应,并且具有良好的线性关系.利用喇曼光谱技术可以无损地对血糖进行半定量分析.     

光纤共振和预共振喇曼光谱

在液芯光纤内产生共振和预共振喇曼效应,喇曼光谱强度可以大幅度提高,最高可达10⁹倍.本文介绍获得光纤(预)共振喇曼光谱的可行性、实验及实验结果.用远离吸收带的激光激发获得了α甲基吡啶预共振喇曼光谱.用小功率激光(0.8mW)、低浓度溶液(9.6×10¹²mol/L)还获得了β叶红素在CS₂中的共振喇曼光谱.     

三链核酸poly(U)·poly(A)·poly(U)主链的振动位移

基于三链核酸 poly(U)· poly(A)·poly(U)的螺旋对称性 ,利用晶格动力学方法 ,计算了三链核酸分子 poly(U)·poly(A)·poly(U)主链振动的本征矢 ,探讨了振动位移矢量和线二色光谱的关系。结果表明 ,对应着磷酸双氧的反对称振动谱线可以用于直接确定磷酸根的取向 ,精度大约为 1°。其他谱线必须通过对分子的简正分析来帮助确定分子的结构。     

Poly（dA）h·poly（dT）结构的喇曼光谱和晶格动力学研究

我们成功地获得了溶液中 poly(d A)·poly(d T)的喇曼光谱 ,并利用晶格动力学方法对于异规模型进行了简正分析。根据势能分布矩阵 (PED)对每一个模式进行了指定。结果表明异规模型的简振频率和 poly(d A)·poly(d T)的喇曼光谱符合得相当好 ,这说明溶液中的 poly(d A)· poly(d T)完全有可能保留了固体纤维中的异规模型结构。     

BaTiO_3和Ce:BaTiO_3单晶的高温喇曼散射研究

从室温至180℃测量了BaTiO_3和Ce:BaTiO_3单晶的偏振喇曼谱,在X(ZZ)Y几何配置下发现了三条频率分别为986,1204和1480cm~(-1)的新谱线.根据喇曼散射截面的温度依赖关系,确认这些新谱线对应二阶喇曼散射,而A_1(TO)谱中位于275和514cm~(-1)处的非对称宽峰则属于一阶喇曼散射.在此基础上,对立方相BaTiO_3的喇曼谱和结构相变机制进行了讨论.通过比较BaTiO_3与Ce:BaTiO_3喇曼谱随温度的变化,发现掺Ce降低了BaTiO_3晶体的Curie温度,与介电系数的测量结果相符.     

LDS751染料的受激喇曼散射

报道了用532nm激光抽运LDS751染料产生720—780nm可调谐染料激光输出的同时,观察到喇曼频移为102和45cm-1的反斯托克斯线,前者谱线较强,后者较弱.与这两条强线对应的斯托克斯线未能观察到.另外,还观察到喇曼频移为34cm-1的一级和二级斯托克斯线与反斯托克斯线 关键词： LDS751染料 受激喇曼散射 喇曼位移 斯托克斯线 反斯托克斯线     

H2的振动及转动受激喇曼散射研究

本文研究了不同泵浦光偏振态及氢气气压时,氢的振动及转动受激喇曼散射的竞争效应.在5atm的氢喇曼池中,以波长为532nm的椭偏激光为泵浦源,当椭圆的压缩系数为tg26°～tg32°时,获得了60多条Q(1)和S(1)混合谱线.并在低压氢及线偏或准线偏光泵浦条件下,观察到迄今尚未见报道的受激R(1)喇曼谱线.     

CaS·Cu+,Eu2+的光致发光及其在农业生产中的应用

研究了Cu+,Eu2+共激活的CaS的发光性质及激活剂浓度与荧光性质的关系.Cu+和Eu2+的发射光谱分别在430 nm附近及630 nm附近,它们是由Cu''Ca-Vs2+中心的离子发射和Eu2+的5d-4f跃迁发射产生的.实验结果表明,Cu+对Eu2+荧光发射有较强的敏化作用,Eu2+对Cu+发射峰值波长和强度也有显著影响;单掺Eu2+或Cu+的荧光粉是良好的农用薄膜红,蓝光转换剂,共掺Eu2+和Cu+的CaS荧光粉作光转换农膜添加剂可望人工模拟叶绿素的吸收光谱,使作物在植物最佳生长作用光谱环境中生长,促使作物早熟或提高作物产量.     

Spectroscopic,structural and theoretical studies of 2‐methyl‐4‐nitroaniline (MNA) crystal. Electronic transitions in IR

Polarized FT‐IR, Raman, neutron scattering (IINS), and UV‐Vis‐NIR spectra of 2‐methyl‐4‐nitroaniline (MNA) crystal plates, powder, and solutions were measured in the 10–50 000 cm⁻¹ range. The FT‐IR spectrum of deuterated MNA (DMNA) in KBr pellet, the Raman spectrum of the DMNA powder as well as the EPR spectrum of the MNA powder were also recorded. Complete assignments of bands to normal vibrations have been proposed. Density functional theory (DFT) calculations of wavenumbers and potential energy distribution (PED) have been performed to strengthen the assignments. The analysis of vibrational and electronic spectra has revealed vibronic couplings in MNA molecules in solutions and in crystals. In the polarized FT‐IR spectra of the crystal five unusually large bands are observed in MIR and NIR regions. Their origin is discussed in terms of N H···O, C H···O, C H···H N hydrogen bonds, intermolecular charge transfers, electrostatic interactions, and ion radicals formation in the crystal. The role of a methyl group introduction to 4‐nitroaniline is analyzed. The crystal structure of MNA at the room temperature was re‐investigated. Copyright © 2008 John Wiley & Sons, Ltd.     

己酸乙酯分子的振动光谱研究

采用B3LYP混合泛函和6-31G基函数组,并对重原子和轻原子使用离散函数和极化函数,　利用密度泛函理论（density functional theory, 简称DFT）计算了己酸乙酯的分子振动光谱,并以此为依据,首次对实验测得的己酸乙酯（Ethyl hexanoate）分子的正常拉曼光谱（NRS）和红外光谱(IR)进行了指认,对己酸乙酯分子的振动模式进行了归属。理论计算和实验数据的比较分析表明,理论计算结果的拉曼和红外各振动峰位与实验测量结果符合得较好。最后,分别把拉曼光谱和红外吸收谱中较强的峰位指认为己酸乙酯分子的拉曼特征峰和红外吸收的特征峰。己酸乙酯分子振动光谱的上述研究,可能在白酒调香,化工和生物等领域的检测方面具有广泛的应用,对进一步拓宽己酸乙酯分子的研究领域具有一定的参考价值。     

Vibrational spectroscopic studies of the structure of di‐amino acid peptides. Part II: cyclo(L‐Asp‐L‐Asp) in the solid state and in aqueous solution

Solid‐state protonated and N,O‐deuterated Fourier transform infrared (IR) and Raman scattering spectra together with the protonated and deuterated Raman spectra in aqueous solution of the cyclic di‐amino acid peptide cyclo(L ‐Asp‐L ‐Asp) are reported. Vibrational band assignments have been made on the basis of comparisons with previously cited literature values for diketopiperazine (DKP) derivatives and normal coordinate analyses for both the protonated and deuterated species based upon DFT calculations at the B3‐LYP/cc‐pVDZ level of the isolated molecule in the gas phase. The calculated minimum energy structure for cyclo(L ‐Asp‐L ‐Asp), assuming C₂ symmetry, predicts a boat conformation for the DKP ring with both the two L ‐aspartyl side chains being folded slightly above the ring. The CO stretching vibrations have been assigned for the side‐chain carboxylic acid group (e.g. at 1693 and 1670 cm⁻¹ in the Raman spectrum) and the cis amide I bands (e.g. at 1660 cm⁻¹ in the Raman spectrum). The presence of two bands for the carboxylic acid CO stretching modes in the solid‐state Raman spectrum can be accounted for by factor group splitting of the two nonequivalent molecules in a crystallographic unit cell. The cis amide II band is observed at 1489 cm⁻¹ in the solid‐state Raman spectrum, which is in agreement with results for cyclic di‐amino acid peptide molecules examined previously in the solid state, where the DKP ring adopts a boat conformation. Additionally, it also appears that as the molecular mass of the substituent on the C^α atom is increased, the amide II band wavenumber decreases to below 1500 cm⁻¹; this may be a consequence of increased strain on the DKP ring. The cis amide II Raman band is characterized by its relatively small deuterium shift (29 cm⁻¹), which indicates that this band has a smaller N H bending contribution than the trans amide II vibrational band observed for linear peptides. Copyright © 2009 John Wiley & Sons, Ltd.     

镧系收缩对立方Ln_2O_3Raman振动频率的影响

镧系收缩对立方Ｌｎ２Ｏ３Ｒａｍａｎ振动频率的影响薛理辉铁丽云孙育斌邓志刚林益（武汉工业大学材料研究与测试中心武汉４３００７０）ＴｈｅＤｅｐｅｎｄｅｎｃｅｏｆＲａｍａｎＶｉｂｒａｔｉｏｎａｌＦｒｅｑｕｅｎｃｉｅｓｆｏｒＣｕｂｉｃＴｙｐｅＬｎ２Ｏ３ｏｎｔ...     

Raman spectroscopy of hydrogen‐arsenate group (AsO3OH) in solid‐state compounds: cobalt mineral phase burgessite Co2(H2O)4[AsO3OH]2·H2O

Raman spectrum of burgessite, Co₂(H₂O)₄[AsO₃OH]₂· H₂O, was studied, interpreted and compared with its infrared spectrum. The stretching and bending vibrations of (AsO₃) and As‐OH units, as well as the stretching, bending and libration modes of water molecules and hydroxyl ions were assigned. The range of O H···O hydrogen bond lengths was inferred from the Raman and infrared spectra of burgessite. The presence of (AsO₃OH)²⁻ units in the crystal structure of burgessite was proved, which is in agreement with its recently solved crystal structure. Raman and infrared spectra of erythrite inferred from the RRUFF database are used for comparison. Copyright © 2010 John Wiley & Sons, Ltd.     

The cepstrum: a viable method for the removal of ground reflections

Noise data from open air test facilities is contaminated by the effect of ground reflections causing cancellations and augmentations of the sound at certain frequencies. This problem is generally dealt with by placing microphones near the ground and subtracting 6 dB from the SPL spectrum. However the high frequency part of the spectrum obtained in this way suffers from problems due to temperature gradients near the ground on sunny days. The present empirical method used at Rolls-Royce for the estimation of one third octave band free field spectra involves the use of two microphones, one at 0·051 m above the ground (ground level) for frequencies up to 1 kHz and the other at 1·524 m above the ground for higher frequencies. Corrections are applied to the one third octave spectra from these low and high microphones to take account of intensity increases. These spectra are then “married” at 1 kHz to produce a single free field spectrum. At present there is no similar method to obtain narrow band free field spectra. In this paper cepstrum analysis is proposed as a satisfactory method to produce both narrow band and one third octave band free field spectra from high level microphones only. A series of tests has been carried out in an anechoic chamber facility in which ground reflections were simulated. The cepstrum technique was applied to this data to deduce the free field spectra. These compared very well with free field spectra obtained under anechoic conditions. Data is also included from open air tests on the Viper 11 engine and the spinning rig jet noise facility to show that the cepstrum technique is a viable way of removing ground reflections from high level microphone data.     

Structural and spectroscopic investigation of the N-methylformamide–water (NMF···3H2O) complex

In this work, theoretical studies on the structure, molecular properties, hydrogen bonding, and vibrational spectra of the N-methylformamide–water (NMF···3H₂O) complex will be presented. The molecular geometry was optimised by using Hartree–Fock (HF), second Møller–Plesset (MP2), and density functional theory methods with different basis sets. The harmonic vibrational frequencies are computed by using the B3LYP method with 6-311++G(d,p) as a basis set and then scaled with a suitable scale factor to yield good coherence with the observed values. The temperature dependence of various thermodynamic functions (heat capacity, entropy, and enthalpy changes) was also studied. A detailed analysis of the nature of the hydrogen bonding, using natural bond orbital (NBO) and topological atoms in molecules theory, has been reported.