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61.
The hydrogen fluoride dimer (HF)2 is the most completely characterized hydrogen bonded species incorporating a donor molecule and an acceptor molecule. We provide a summary of experimental and theoretical information pertinent to the fundamental and harmonic vibrational frequencies, equilibrium geometry and dissociation energiesD
e andD
0 as well as a brief critical discussion including some new results on the potential function and current best estimates of experimental quantities. 相似文献
62.
Chemical species obtained by reaction of 5-amino-1, 10-phenanthroline with ethanedial (glyoxal) are reported with regard to their preparation, chemical composition and spectrometric characterization (UV-visible, infrared and liquid secondary ion mass spectrometry). Products of the reaction are postulated to be a mixture of species with molecular weights of 339, 371,480 and 524 u. Chemical reactions leading to these products and possible structural formulas for each of these species are presented. The iron complexes of these ligands, because of their extremely low solubility in most solvents, find application as redox mediators when incorporated in carbon paste electrodes, particularly for sensing in continuous-flow systems. 相似文献
63.
In this paper a modified two-step procedure for synthesis of N-(1-naphthyl) suecinimide (NaS) was developed, and the molecular structure of NaS was properly characterized by XRD, FT-IR, 1H NMR, DSC, etc. The results show that the melting point of our product is 159 ℃-160.5 ℃, and the characteristic infrared absorption band of carbonyl group splits into two peaks (1705cm^-3/1779cm^-3), which are found to be quite different from the documented data (rap 147℃ -149℃; IR C=0-1700cm^-3). Besides, photophysical spectroscopy was found to be powerful to study the molecular structure and crystal morphology of NaS compound. 相似文献
64.
Summary An extension of the multiconfigurational SCF approach for the resolution of the vibrational problem is presented; it follows the philosophy of the CASSCF method developed in Quantum Chemistry. The new method allows a more complete treatment of anharmonic mode couplings, converges much faster and gives a clearer physical insight of vibrational interactions. This is exemplified by the calculation of infrared transition moments in the H2O and D2O isotopomers of the water molecule. It is shown how this property varies with the quality of the wave function when vibrational resonances occur. A detailed analysis by means of this new VCASSCF method demonstrates the crucial importance of excited bending oscillators in the intensity of some pure stretching transitions.Boursier F.R.I.A. 相似文献
65.
R. Pikl U. Posset S. Möller R. Lankat W. Malisch W. Kiefer 《Vibrational Spectroscopy》1996,10(2):161-167
In order to examine the influence of the transition metal on the metal-silyl fragment MSiH3 and the metal-silicon bond, polarized Raman spectra of the complexes (C5R5)(CO)2FeSiH3 R = H (Cp) (1a), Me (Cp*) (1b)], (C5H5)(CO)(PPh3)FeSiH3 (1c), (C5Me5)(CO)2RuSiH3 (2), (C5R5)(CO)2(PMc3)MoSiH3 [R = H (3a), Me (3b)], and (C5R5)(CO)2(PMe3)WSiH3 [R = H(4a), Me (4b)] have been recorded. The spectral data have been evaluated and interpreted on the basis of a normal coordinate analysis of the MSiH3 core and the derived force constants and potential energy distributions were compared to results obtained for analogous halogen derivatives in the series XSiH3 [X = Br (5), I (6)]. 相似文献
66.
基于支持向量机的羰基化合物红外光谱研究 总被引:1,自引:0,他引:1
设计了一个4层分等级分类系统,通过支持向量机技术对羰基化合物的红外光谱成功地进行了信息分类和提取,并与人工神经网络进行比较,结果表明:支持向量机对羰基类化合物红外光谱分类效果优于人工神经网络;另外详细探讨了表征酰胺类化合物的特征光谱峰片段对识圳伯仲叔酰胺的影响,证明了酰胺的N-H伸缩振动峰对识别伯仲叔酰胺贡献最大,为构建红外光谱智能解析系统提供了定量依据。 相似文献
67.
研究乙酰丙酮-meso-四-(对-氯代)苯基卟啉及其Nd、Sm、Eu、Gd、Tb、Dy、Ho、Er、Lu配合物在3600~220cm-1范围内的傅立叶变换红外光声光谱,对其主要谱带进行经验归属.实验结果表明,四-(对-氯代)苯基卟啉与稀土乙酰丙酮配合物中的金属离子配位,削弱乙酰丙酮环上的M-O键伸缩振动,使该谱带向低波数方向移动.金属敏感带出现在~1558、~1474、~1427、~1219、~798、~733、~250cm-1. 相似文献
68.
Joannie Chin Amanda Forster Lipiin Sung Kirk Rice 《Polymer Degradation and Stability》2007,92(7):1234-1246
In recent years, poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers have become prominent in high strength applications such as body armor, ropes and cables, and recreational equipment. The objectives of this study were to expose woven PBO body armor panels to elevated temperature and moisture, and to analyze the chemical, morphological and mechanical changes in PBO yarns extracted from the panels. A 30% decrease in yarn tensile strength, which was correlated to changes in the infrared peak absorbance of key functional groups in the PBO structure, was observed during the 26 week elevated temperature/elevated moisture aging period. Substantial changes in chemical structure were observed via infrared spectroscopy, as well as changes in polymer morphology using microscopy and neutron scattering. When the panels were removed to an ultra-dry environment for storage for 47 weeks, no further decreases in tensile strength degradation were observed. In a follow-on study, fibers were sealed in argon-filled glass tubes and exposed to elevated temperature; less than a 4% decrease in tensile strength was observed after 30 weeks, demonstrating that moisture is a key factor in the degradation of these fibers. 相似文献
69.
Protease sensors for bioimaging 总被引:2,自引:0,他引:2
Optical imaging of specific molecular targets and pathways in vivo has recently become possible through continued developments in imaging equipment, reconstruction algorithms, and more importantly the availability of imaging reporter molecules. These reporter molecules encompass photoproteins expressed in vivo and exogenously administered probes detectable by fluorescence and/or bioluminescence imaging. One particularly enticing aspect of optical imaging is the ability to design activatible probes with inherent amplification. This review summarizes our experience in developing novel near-infrared fluorescent (NIRF) imaging agents that report on protease activities. These agents are designed to be biocompatible, highly activatible, and able to produce bright NIRF following protease cleavage. 相似文献
70.
Ruifeng Liu Paula R. Moody Alex S. Vanburen Jeffrey A. Clark Joel A. Krauser Dennis R. Tate 《Vibrational Spectroscopy》1996,10(2):325-329
Results of ab initio and density functional theory calculations on the structure and vibrational frequencies of hypophosphite anion indicate earlier experimental assignments of the fundamental vibrational modes are correct while the recent reassignments of several modes proposed by Bickley et al. are inconsistent with the calculated results. 相似文献