Conformational analysis of perezone and dihydroperezone using vibrational circular dichroism

2012 ◽  
Vol 74 ◽  
pp. 190-195 ◽  
Author(s):  
Eleuterio Burgueño-Tapia ◽  
Carlos M. Cerda-García-Rojas ◽  
Pedro Joseph-Nathan
Keyword(s):  
Circular Dichroism ◽  
Conformational Analysis ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm

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.

Conformational Analysis of Quinine and Its Pseudo Enantiomer Quinidine: A Combined Jet-Cooled Spectroscopy and Vibrational Circular Dichroism Study

2012 ◽  
Vol 116 (32) ◽  
pp. 8334-8344 ◽  
Author(s):  
Ananya Sen ◽  
Aude Bouchet ◽  
Valeria Lepère ◽  
Katia Le Barbu-Debus ◽  
D. Scuderi ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Conformational Analysis ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm
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