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肿瘤和正常组织的FT—Raman与FT—IR研究 总被引:4,自引:0,他引:4
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。 相似文献
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新型两亲性酞菁锌LB膜的制备及其FT—IR结构表征 总被引:2,自引:0,他引:2
本文报导了一种新型的两亲性分子-长链对称取代锌酞菁LB膜的制备和结构特点。研究了其固相和LB膜的红外光谱。用偏振-付立叶变换红外光谱研究了LB膜内长脂肪链的取向。 相似文献
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C. Yohannan Panicker K. R. Ambujakshan Hema Tresa Varghese Samuel Mathew Subarna Ganguli Ashis Kumar Nanda Christian Van Alsenoy 《Journal of Raman spectroscopy : JRS》2009,40(5):527-536
Fourier transform (FT)‐Raman and Fourier transform infrared (FT‐IR) spectra of 3‐{[(4‐fluorophenyl)methylene]amino}‐2‐phenylquinazolin‐4(3H)‐one were recorded and analyzed. The vibrational wavenumbers of the title compound were computed using the B3LYP/6‐31G* basis and compared with the experimental data. The prepared compound was identified by NMR and mass spectra. The simultaneous IR and Raman activation of the CO stretching mode shows a charge transfer interaction through a π‐conjugated path. The first hyperpolarizability and infrared intensities are reported. The assignments of the normal modes are done by potential energy distribution (PED) calculations. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
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C. Yohannan Panicker Hema Tresa Varghese K.R. Ambujakshan Samuel Mathew Subarna Ganguli Ashis Kumar Nanda Christian Van Alsenoy 《Journal of Raman spectroscopy : JRS》2009,40(9):1262-1273
Fourier transform infrared (FT‐IR) and Fourier transform (FT) Raman spectra of 3‐{[(2‐hydroxyphenyl)methylene]amino}‐2‐phenylquinazolin‐4(3H)‐one were recorded and analyzed. The vibrational wavenumbers of the title compound were computed using HF/6‐31G* and 6‐311G* basis sets and compared with experimental data. The assignments of the normal modes are done by potential energy distribution (PED)calculations. The prepared compound was identified by nuclear magnetic resonance (NMR) and mass spectra. Optimized geometrical parameters of the title compound are in agreement with reported structures. Shortening of CN bond lengths reveal the effect of resonance. The simultaneous IR and Raman activations of the CO stretching mode shows a charge transfer interaction through a π‐conjugated path. The first hyperpolarizability, infrared intensities and Raman activities are reported. The phenyl C C stretching modes are equally active as strong bands in both IR and Raman spectra, which are responsible for hyperpolarizability enhancement leading to nonlinear optical activity. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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E. Regulska M. Samsonowicz R. Świsłocka W. Lewandowski 《Journal of Physical Organic Chemistry》2007,20(2):93-108
The influence of lithium, sodium, potassium, rubidium, and cesium on the electronic system of the 4‐nitrobenzoic acid molecule was studied. The vibrational (FT‐IR, FT‐Raman) and NMR (1H and 13C) spectra for 4‐nitrobenzoic acid salts of alkali metals were recorded. The assignment of vibrational spectra was done. Characteristic shifts of band wavenumbers and change in band intensities along the metal series were observed. Good correlation between the wavenumbers of the vibrational bands in the IR and Raman spectra for 4‐nitrobenzoates and ionic potential, electronegativity, atomic mass, and affinity of metals were found. The chemical shifts of protons and carbons (1H, 13C NMR) in the series of studied alkali metal 4‐nitrobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by HF, B3PW91, B3LYP methods using 6‐311++G** basis set. The theoretical IR, Raman, and NMR spectra were obtained. The theoretical vibrational spectra were interpreted by means of potential energy distributions (PEDs) using VEDA 3 program. The calculated parameters were compared to experimental characteristic of studied compounds. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
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FT‐IR and FT‐Raman spectra of p‐bromonitrobenzene (p‐BNB) have been recorded in the region 4000–400 cm−1 and 4000–50 cm−1, respectively. The molecular structure, geometry optimization, vibrational wavenumbers have been investigated. The spectra were interpreted with the aid of normal coordinate analysis based on the density functional theory (DFT) using the standard B3LYP/6‐31G method and basis set combination and was scaled using multiple scale factors yielding good agreement between observed and calculated wavenumbers. The results of the calculations are applied to simulate infrared and Raman spectra of the title compound which showed reasonable agreement with the observed spectra. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Lingtao Kong Jin Wang Yong Jia Zheng Guo Jinhuai Liu 《Journal of Raman spectroscopy : JRS》2010,41(9):989-995
As an important chemosensing material involving hexafluoroisopropanol (HFIP) for detecting nerve agents, para‐HFIP aniline (p‐HFIPA) has been firstly synthesized through a new reaction approach and then characterized by nuclear magnetic resonance and mass spectrometry experiments. Fourier transform infrared absorption spectroscopy (FT‐IR) and FT‐Raman spectra of p‐HFIPA have been obtained in the regions of 4000–500 and 4000–200 cm−1, respectively. Detailed identifications of its fundamental vibrational bands have been given for the first time. Moreover, p‐HFIPA has been optimized and vibrational wavenumber analysis can be subsequently performed via density functional theory (DFT) approach in order to assist these identifications in the experimental FT‐IR and FT‐Raman spectra. The present experimental FT‐IR and FT‐Raman spectra of p‐HFIPA are in good agreement with theoretical FT‐IR and FT‐Raman spectra. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Bo Liu Bin Wu Jun Xu Zhangzhu Wu Yanying Zhao Xuming Zheng Huigang Wang 《Journal of Raman spectroscopy : JRS》2010,41(10):1185-1193
Dimethyl 1,3‐dithiole‐2‐thione‐4,5‐dicarboxylate (DDTD) was synthesized and characterized using NMR, Fourier transform (FT)‐Raman, Fourier transform‐infrared (FT‐IR) and UV spectroscopies. Resonance Raman spectra (RRs) were obtained with 341.5, 354.7 and 368.9 nm excitation wavelengths and density functional calculations were carried out to elucidate the π (S C S) →π* (S C S) electronic transitions and the RRs of DDTD in cyclohexane solution. The RRs indicate that the Franck–Condon region photo dynamics have a multidimensional character with motion predominantly along the CS stretch and the C S symmetric stretch modes in the five‐member heterocycle. A preliminary resonance Raman intensity analysis was carried out and the results for DDTD were compared with previously reported results for 1,3‐dithiole‐2‐thione (DTT). Differences and similarities of the spectra in terms of molecular symmetry and electron density are also discussed. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
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C. Yohannan Panicker Hema Tresa Varghese K. C. Mariamma Koshy John Samuel Mathew Jarmila Vinsova Christian Van Alsenoy Y. Sheena Mary 《Journal of Raman spectroscopy : JRS》2010,41(6):707-716
The Fourier transform Raman (FT‐Raman) and Fourier transform infrared (FT‐IR) spectra of 2‐[acetyl(4‐bromophenyl)carbamoyl]‐4‐chlorophenyl acetate were studied. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The simultaneous Raman and infrared (IR) activations of the CO stretching mode in the carbamoyl moiety show a charge transfer interaction through a π‐conjugated path. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of the CO bond and increases the double bond character of the C N bonds. The first hyperpolarizability and predicted IR intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar structures, which makes this compound an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the compound are in agreement with similar reported structures. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献