The atom dipole interaction model of Raman optical activity: Reformulation and comparison to the general two‐group model

1979 ◽  
Vol 70 (12) ◽  
pp. 5582-5588 ◽  
Author(s):  
P. L. Prasad ◽  
Laurence A. Nafie
Keyword(s):  
Optical Activity ◽  
Interaction Model ◽  
Dipole Interaction ◽  
Group Model ◽  
Raman Optical Activity

Simple two-group model for Rayleigh and Raman optical activity

1974 ◽  
Vol 96 (15) ◽  
pp. 4769-4773 ◽  
Author(s):  
L. D. Barron ◽  
A. D. Buckingham
Keyword(s):  
Optical Activity ◽  
Group Model ◽  
Raman Optical Activity

On the limited precision of transfer of molecular optical activity tensors

2011 ◽  
Vol 76 (5) ◽  
pp. 567-583 ◽  
Author(s):  
Shigeki Yamamoto ◽  
Petr Bouř
Keyword(s):  
Optical Activity ◽  
Chem Phys ◽  
Water Dimer ◽  
Dipole Polarizability ◽  
Group Model ◽  
Raman Optical Activity ◽  
Limited Precision ◽  
The Individual ◽  
Model Water ◽  
Phys Chem Chem Phys

Transfer of molecular property tensors (force field, dipole derivatives, polarizabilities, etc.) from smaller fragments to bigger molecules is powerful tool to calculate molecular vibrational spectra. However, we found serious accuracy limits for valinomycin (Phys. Chem. Chem. Phys. 2010, 12, 11021), where the transfer of the Raman optical activity tensors (ROA) had to be avoided. Therefore, in this study, the individual polarizable group model is analyzed for a model water dimer, and the corrections stemming from mutual group polarizations neglected in the transfer are estimated ab initio. The electric dipole polarizability was found more local and less sensitive to the interaction of distant molecular parts than the optical activity tensors (G′, A), which can partially explain the error observed during the transfer. In the second part of the study, tensor derivatives are transferred from smaller fragments to model valinomycin and insulin molecules, and the resultant tensor derivatives and ROA spectra compared to benchmark computations. The results confirmed that the error is caused by mutual polarization of molecular parts, more significant in insulin than in valinomycin, and could only partially be improved by increased size of the fragments.

Structural characterization of proteins and viruses using Raman optical activity

2004 ◽  
Vol 35 (1-2) ◽  
pp. 87-92 ◽  
Author(s):  
Ewan W Blanch ◽  
Iain H McColl ◽  
Lutz Hecht ◽  
Kurt Nielsen ◽  
Laurence D Barron
Keyword(s):  
Optical Activity ◽  
Structural Characterization ◽  
Raman Optical Activity

scholarly journals Recognition of the true and false resonance Raman optical activity

2021 ◽  
Author(s):  
Malgorzata Baranska ◽  
Ewa Machalska ◽  
Grzegorz Zajac ◽  
Aleksandra J. Wierzba ◽  
Josef Kapitán ◽  
...  
Keyword(s):  
Optical Activity ◽  
Resonance Raman ◽  
Raman Optical Activity
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