Density Functional Theory Study on Vibrational Circular Dichroism as a Tool for Analysis of Intermolecular Systems:  (1:1) Cysteine−Water Complex Conformations

2007 ◽  
Vol 111 (42) ◽  
pp. 10703-10711 ◽  
Author(s):  
Joanna Sadlej ◽  
Jan Cz. Dobrowolski ◽  
Joanna E. Rode ◽  
Michal H. Jamróz
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Water Complex ◽  
Circular Dichroïsm

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

scholarly journals Conformational Analysis in Solution of a Chiral Bisoxazoline Molecule: Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Study

2011 ◽  
Vol 2011 ◽  
pp. 1-11
Author(s):  
A. Aamouche ◽  
P. J. Stephens
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Conformational Analysis ◽  
Density Functional ◽  
Circular Dichroism Spectroscopy ◽  
Vibrational Circular Dichroism ◽  
Kcal Mole ◽  
Functional Theory ◽  
High Degree ◽  
Circular Dichroïsm

The conformations of the chiral bisoxazoline: 2,2′-methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] (also named IndaBOX), have been studied. Density functional theory (DFT) calculations identify four inequivalent stable conformations. Two, I and II have, C2 symmetry; two, III and IV, have C1 symmetry. The electronic energies of I–IV are ordered: I<II<III<IV. The span in energy is <1.0 kcal/mole. Vibrational unpolarised absorption and circular dichroism spectra have been predicted for the four conformations using DFT. Comparison of population-weighted spectra to experimental spectra of CHCl3 and CDCl3 solutions in mid-IR region strongly supports the DFT predictions of the number, structures, and relative energies of the conformations of IndaBOX. This shows that DFT predicts spectra with a high degree of reliability. We will undoubtedly illustrate the advantage added by vibrational circular dichroism spectroscopy in conformational analysis and in the absolute configuration determination.

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