In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy-trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Based on the calculated force constants, a normal coordinate analysis yielded the character of the vibrational modes and the assignment of the measured spectral bands.
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http://dx.doi.org/10.1016/j.saa.2006.12.045 | DOI Listing |
Langmuir
January 2025
Department of Chemistry, University of Michigan, 930 North University Avenue Ann Arbor, Michigan 48103, United States.
Poly(dimethylsiloxane) (PDMS) materials have been widely researched and applied as fouling-release coatings. Incorporation of silicone oils into PDMS has been shown to improve the antifouling properties of PDMS materials. In this research, we applied sum frequency generation (SFG) vibrational spectroscopy to study PDMS materials incorporated with various silicone oils containing phenyl groups in air, water, and protein solutions.
View Article and Find Full Text PDFChem Commun (Camb)
January 2025
Department of Chemistry, Quantum Chemistry, TU Darmstadt, Peter-Grünberg-Str. 4, 64287 Darmstadt, Germany.
The two key parameters extracted from Mössbauer spectroscopy, isomer shift and quadrupole splitting, have well-known temperature dependencies. While the behavior of the values following a temperature change has long been known, its microscopic origins are less clear. For quantum chemical calculations - formally representing the situation at 0 K - significant discrepancies with the experiment can arise, especially at elevated temperatures.
View Article and Find Full Text PDFJ Chem Phys
January 2025
School of Chemistry, University of St Andrews, North Haugh, Fife, St Andrews KY16 9ST, United Kingdom.
Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods.
View Article and Find Full Text PDFHeliyon
January 2025
Universidade Estadual Paulista (Unesp), Instituto de Ciência e Tecnologia, Câmpus de São José dos Campos, São Paulo, Brazil.
Objective: This study aims to analyze saliva composition in crack users using vibrational spectroscopy.
Material And Methods: A total of 90 participants were meticulously selected and divided into three groups, each comprising 30 individuals. All participants met the criterion of having no observable clinical changes in the oral mucosa.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen Ø, DK-2100, Denmark. Electronic address:
We have recorded the gas phase spectrum of isoprene at room temperature from the mid-infrared range and into the visible range (600 cm to 17050 cm). Absorption spectra were obtained by Fourier transform infrared, conventional dispersion ultraviolet-visible-near-infrared and cavity ring-down spectroscopy to cover the entire range with a resolution comparable to that of the instruments on the James Webb Space Telescope. We have assigned the CH-stretching fundamental and overtone bands corresponding to the Δv=1-6 transitions based on anharmonic vibrational calculations using normal mode and local mode models, for the lower- and higher-energy regions, respectively.
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