Electronic Absorption and Resonance Raman Spectroscopy from Ab Initio Quantum Molecular Dynamics

1999 ◽  
Vol 103 (49) ◽  
pp. 10517-10527 ◽  
Author(s):  
M. Ben-Nun ◽  
Todd J. Martínez
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
Electronic Absorption ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Quantum Molecular Dynamics

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.

Electronic Absorption, EPR, and Resonance Raman Spectroscopy of CooA, a CO-Sensing Transcription Activator fromR. rubrum, Reveals a Five-Coordinate NO-Heme†

Biochemistry ◽  
2000 ◽  
Vol 39 (2) ◽  
pp. 388-396 ◽  
Author(s):  
Mark F. Reynolds ◽  
Ryan B. Parks ◽  
Judith N. Burstyn ◽  
Daniel Shelver ◽  
Marc V. Thorsteinsson ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Absorption ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
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