scholarly journals Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 442
Author(s):  
Sara Gómez ◽  
Natalia Rojas-Valencia ◽  
Tommaso Giovannini ◽  
Albeiro Restrepo ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Raman Spectroscopy ◽  
Natural Bond Orbital ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Nbo Analysis ◽  
Raman Signal ◽  
Incident Wavelength ◽  
Selective Enhancement

We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take into account the dynamical aspects of the solvation phenomenon. Our findings, which are discussed in light of a natural bond orbital (NBO) analysis, reveal that a selective enhancement of the Raman signal due to the normal mode associated with the C–C stretching in the ring, νC=C, can be achieved by properly tuning the incident wavelength, thus facilitating the recognition of ibuprofen in water samples.

scholarly journals The Interaction Between Titanium(IV) and the Croconate Ion in Aqueous Solution Studied by Resonance Raman Spectroscopy

1996 ◽  
Vol 7 (6) ◽  
pp. 385-390 ◽  
Author(s):  
Lucia Kiyomi Noda ◽  
Norberto Sanches Gonçalves ◽  
Paulo Sergio Santos ◽  
Oswaldo Sala
Keyword(s):  
Aqueous Solution ◽  
Raman Spectroscopy ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman

Peripheral substituent and solvent effects on the aggregation and photochemical properties of copper(II)phthalocyanine and copper(II)phthalocyanine-3,4',4'',4'''-tetrasulfonic anion

2004 ◽  
Vol 76 (1) ◽  
pp. 183-187 ◽  
Author(s):  
I. Szymczyk ◽  
H. Abramczyk
Keyword(s):  
Aqueous Solution ◽  
Raman Spectroscopy ◽  
Solvent Effects ◽  
Vibrational Mode ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Water Properties ◽  
Influence Of Water ◽  
Photochemical Properties

The role played by the peripheral substituent and the solvent on the aggregation and photochemical properties of copper(II) phthalocyanine and copper(II)phthalocyanine-3,4',4'',4'''-tetrasulfonic anion [Cu(tsPc)-4] in aqueous solution has been studied by resonance Raman spectroscopy (RRS). The vibrational mode ν4 (1530 cm-1) and the symmetric and antisymmetric stretching modes of water have been used as a probe of interactions and aggregation in resonance Raman measurements. It has been shown that the Cu(tsPc)-4 molecules have a tremendous influence on water properties in solutions. In contrast, the influence of water on the Cu(tsPc)-4 properties appears to be weak.

scholarly journals Raman Spectroscopy for Homeland Security Applications

2012 ◽  
Vol 2012 ◽  
pp. 1-12 ◽  
Author(s):  
Gregory Mogilevsky ◽  
Laura Borland ◽  
Mark Brickhouse ◽  
Augustus W. Fountain III
Keyword(s):  
Raman Spectroscopy ◽  
Homeland Security ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Surface Enhanced Raman Spectroscopy ◽  
Inelastic Interaction ◽  
Raman Signal ◽  
Incident Laser ◽  
Analytical Technique ◽  
Security Applications

Raman spectroscopy is an analytical technique with vast applications in the homeland security and defense arenas. The Raman effect is defined by the inelastic interaction of the incident laser with the analyte molecule’s vibrational modes, which can be exploited to detect and identify chemicals in various environments and for the detection of hazards in the field, at checkpoints, or in a forensic laboratory with no contact with the substance. A major source of error that overwhelms the Raman signal is fluorescence caused by the background and the sample matrix. Novel methods are being developed to enhance the Raman signal’s sensitivity and to reduce the effects of fluorescence by altering how the hazard material interacts with its environment and the incident laser. Basic Raman techniques applicable to homeland security applications include conventional (off-resonance) Raman spectroscopy, surface-enhanced Raman spectroscopy (SERS), resonance Raman spectroscopy, and spatially or temporally offset Raman spectroscopy (SORS and TORS). Additional emerging Raman techniques, including remote Raman detection, Raman imaging, and Heterodyne imaging, are being developed to further enhance the Raman signal, mitigate fluorescence effects, and monitor hazards at a distance for use in homeland security and defense applications.

Ionic and Tautomeric Composition of Cytosine in Aqueous Solution: Resonance and Non-Resonance Raman Spectroscopy Study

2013 ◽  
Vol 117 (48) ◽  
pp. 12734-12748 ◽  
Author(s):  
Tatiana G. Burova ◽  
Vladimir V. Ermolenkov ◽  
Galina N. Ten ◽  
Dmitriy M. Kadrov ◽  
Marina N. Nurlygaianova ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Raman Spectroscopy ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Spectroscopy Study ◽  
Tautomeric Composition
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