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At least 397 records · Page 22Linked to original sources
PubMed2005

Molecular and vibrational structure of 2-mercapto pyrimidine and 2,4-diamino-6-hydroxy-5-nitroso pyrimidine: FT-IR, FT-Raman and quantum chemical calculations.

The molecular vibrations of 2-mercapto pyrimidine (MP) and 2,4-diamino-6-hydroxy-5-nitroso pyrimidine (DAHNP) were investigated in polycrystalline sample, at room temperature, by Fourier transform infrared (FT-IR) and FT-Raman spectroscopics. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of MP and DAHNP. On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal mode analysis was performed to assign the various fundamental frequencies according to the total energy distribution (TED). Simulation of infrared and Raman spectra, utilizing the results of these calculations led to excellent overall agreement with observed spectral patterns. The scaled quantum mechanical (SQM) approach applying selective scaling of the DFT force fields was shown to be superior to the scaling method in its ability to ensure correct band assignments and successful simulation of IR and Raman spectra including band polarisations and intensity patterns.

Carbon↗
PubMed1996

FTIR and laser-Raman spectra of oligosaccharides in water: characterization of the glycosidic bond.

Changes in conformation of oligosaccharides, and the constraints imposed by hydrogen bonding with the solvent, were studied by means of vibrational spectroscopy (FTIR-ATR and laser-Raman). Oligosaccharides differing in positions of the glycosidic bond, such as trehalose, sucrose, maltose, melibiose, lactose, maltotriose, raffinose, and stachyose, were investigated. FTIR spectra of oligosaccharides in aqueous solution at different concentrations allow differentiation of these molecules according to the types of glycosidic bonds present and the changes in conformation of their constituent monosaccharides. Characteristic spectral ranges influenced by the glycosidic linkage position, overall hydration, and concentration of the aqueous solution were found. Tentative assignment of the observed IR and Raman bands was achieved.

Carbohydrate Sequence↗
PubMed2002

Infrared spectra of 6-thioguanine tautomers. An experimental and theoretical approach.

Both amino-thiol N9H and amino-thiol N7H tautomeric forms of 6-thioguanine have been identified in approximately equal abundance in infrared studies of these molecules isolated in the hydrophobic environment of an argon matrix at 12 K. The relative concentrations of the amino-thiol N9H and amino-thiol N7H ([SH, N9H]/[SH, N7H] = K(N9H-N7H) = 1.00 +/- 0.02) are estimated from the observed relative infrared absorbances. From these relative concentrations, the difference in the Gibbs free energy of these two tautomers (deltaG500(N9H-N7H) = -0.012 +/- 0.005 kJ mol(-1) have been estimated. The infrared and Raman spectra of 6-thioguanine in solid state are also discussed in terms of hydrogen bonding and stacking interactions in the crystal which are not considered in the calculation. In an effort to interpret the experimental results, ab initio calculation of the infrared spectrum has been made for the amino-thione N7H tautomer at 3-21G level. Comparison with experimental spectra is of some help in the assignment of the infrared and Raman spectra for 6-thioguanine in the solid state.

Hydrogen Bonding↗
PubMed2004

FT-Raman and FTIR spectroscopic studies of N-octadecanoyl-L-alanine amphiphiles.

FTIR spectroscopy is used to compare the difference in molecular structure between Langmuir-Blodgett (LB) films (transferred at the surface pressure 40 mN/m with the vertical method and 0 mN/m with the horizontal method) and bulk sample of N-Octadecanoyl-L-alanine amphiphiles. The bulk sample possesses a very similar microstructure (intermolecular hydrogen-bonding interaction and triclinic chain packing) to the well-ordered LB films. Much information on molecular structure of the bulk sample is obtained using FT-Raman spectroscopy, and several weak Raman scattering peaks are assigned.

Alanine↗
PubMed1985

Ultraviolet resonance Raman excitation profiles of nucleic acid bases with excitation from 200 to 300 nanometers.

Raman spectra are presented for dilute aqueous solutions of the four ribonucleotides AMP, GMP, UMP, and CMP obtained with laser excitation at 299, 266, 253, 240, 229, 218, 209, and 200 nm. Distinct evidence of strong, selective resonance enhancement is obtained. Low-resolution excitation profiles have been constructed for the strongest bands by using the phosphate band at 994 cm-1 as an internal reference. The excitation spectra for many of the vibrational bands are dominated by a peak corresponding to the lowest-energy electronic transition near 260 nm. Smaller peaks are seen for higher-energy electronic transitions. For some modes, the resonance enhancement is dominated by the higher-energy transitions. It is clear from these new data that a full description of the resonance Raman profiles of the nucleic acids will have to include several excited electronic states. Two examples are given of cases where ionic species can be distinguished easily by using far-UV excitation, but these species are indistinguishable with 266-nm excitation. This demonstrates the utility of far-UV resonance Raman spectroscopy for obtaining structural information.

Adenosine Monophosphate↗
PubMed2004

High-order Raman scattering of X rays by optical phonons and generation of ultrafast X-ray transients.

We study the modulation of x-ray diffraction in ideal crystals by a copropagating wave of optical vibrations generated by a fs-laser pulse. Our results suggest that in the synchronous interaction regime the output diffracted x-ray field has the form of ultrafast transients with a time structure even shorter than the period of the excited vibrational mode. The behavior is explained in terms of high-order Raman scattering of x rays by optical phonons.

Optics and Photonics↗
PubMedDate not supplied

Noninvasive detection of macular pigments in the human eye.

There is currently strong interest in developing noninvasive technologies for the detection of macular carotenoid pigments in the human eye. These pigments, consisting of lutein and zeaxanthin, are taken up from the diet and are thought to play an important role in the prevention of age-related macular degeneration, the leading cause of blindness in the elderly in the Western world. It may be possible to prevent or delay the onset of this debilitating disease with suitable dietary intervention strategies. We review the most commonly used detection techniques based on heterochromatic flicker photometry, fundus reflectometry, and autofluorescense techniques and put them in perspective with recently developed more molecule-specific Raman detection methods.

Carotenoids↗
PubMed2006

Raman spectroscopy: the gateway into tomorrow's virology.

In the molecular world, researchers act as detectives working hard to unravel the mysteries surrounding cells. One of the researchers' greatest tools in this endeavor has been Raman spectroscopy. Raman spectroscopy is a spectroscopic technique that measures the unique Raman spectra for every type of biological molecule. As such, Raman spectroscopy has the potential to provide scientists with a library of spectra that can be used to unravel the makeup of an unknown molecule. However, this technique is limited in that it is not able to manipulate particular structures without disturbing their unique environment. Recently, a novel technology that combines Raman spectroscopy with optical tweezers, termed Raman tweezers, evades this problem due to its ability to manipulate a sample without physical contact. As such, Raman tweezers has the potential to become an incredibly effective diagnostic tool for differentially distinguishing tissue, and therefore holds great promise in the field of virology for distinguishing between various virally infected cells. This review provides an introduction for a virologist into the world of spectroscopy and explores many of the potential applications of Raman tweezers in virology.

Antiviral Agents↗
PubMed2004

[SERS spectra of vitamin A acid in silver solution].

Vitamin A acid (VAA) was firstly dissolved in chloroform, and then the organic solution containing the samples was mixed with silver sol at the desired concentration. After sufficient shaking, collect SERS spectra of VAA with silver sol layer solution. The attribution of the peaks was illustrated by comparing SERS spectra with NR (Normal Raman) spectra, and the mechanism and orientation of adsorption were also discussed according to the peaks which was absent in NR spectrum but observed in SERS spectrum. To verify the feasibility of the method for the quantitative analysis, SER spectra at different concentration of VAA were collected. The intensities measured with the band at 1583 cm(-1) were plotted as a function of concentration. It was found that an effective limit for the detection of VAA could be as low as to 1.0 x 10(-7) mol x L(-1), the calibration curve was linear in the range from 1.0 x 10(-6)-5 x 10(-5) mol x L(-1). The proposed method has the potential to quantitative assay of the drugs having SERS effects but undissolvable in water.

Pharmaceutical Solutions↗
PubMed2005

Identification of chemical compositions of skin calcified deposit by vibrational microspectroscopies.

Calcinosis cutis is characterized by the deposition of calcium salts in the subcutaneous tissues. Both Fourier transform infrared (FTIR) and Raman microspectroscopic analysis have been applied to easily get the chemical compositions of the skin calcified deposit (SCD), which was surgically excised from a female patient. This SCD was cut into two parts for histopathological (H&E stain) examination and vibrational microspectroscopic study. The result indicates that the whole SCD in the skin lesion was found to be a well-developed, mature and hard mass. Several FTIR absorption bands at 873, 961 and 1,031 cm(-1) [the stretching modes of carbonate and phosphate of hydroxyapatite (HA)], 1,547 and 1,658 cm(-1) (the amide I and II bands of collagen) were detected in the IR spectrum of SCD. The Raman spectral bands at 1,665 and 1,450 cm(-1) (collagen); 1,519 and 1,156 cm(-1) (beta-carotene); and 1,072 and 958 cm(-1) (HA) were also obtained. To our knowledge, this is the first report using FTIR and Raman microspectroscopies to quickly identify and quantify three predominant components, collagen, beta-carotene and type B carbonated HA, in the SCD of a patient.

Adult↗
PubMed2004

Raman spectroscopic studies of the cure of dicyclopentadiene (DCPD).

The cure of polydicyclopentadiene conducted by ring-opening metathesis polymerisation in the presence of a Grubbs catalyst was studied using non-invasive Raman spectroscopy. The spectra of the monomer precursor and polymerised product were fully characterised and all stages of polymerisation monitored. Because of the monomer's high reactivity, the cure process is adaptable to reaction injection moulding and reactive rotational moulding. The viscosity of the dicyclopentadiene undergoes a rapid change at the beginning of the polymerisation process and it is critical that the induction time of the viscosity increase is determined and controlled for successful manufacturing. The results from this work show non-invasive Raman spectroscopic monitoring to be an effective method for monitoring the degree of cure, paving the way for possible implementation of the technique as a method of real-time analysis for control and optimisation during reactive processing. Agreement is shown between Raman measurements and ultrasonic time of flight data acquired during the initial induction period of the curing process.

Catalysis↗