Conformational Analysis and Vibrational Circular Dichroism of Tris(ethylenediamine)ruthenium(II) Complex: A Theoretical Study

2010 ◽  
Vol 114 (1) ◽  
pp. 87-92 ◽  
Author(s):  
Altaf Hussain Pandith ◽  
Swapan K Pati
Keyword(s):  
Circular Dichroism ◽  
Conformational Analysis ◽  
Theoretical Study ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm

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

Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)-S-Nicotine

ChemPhysChem ◽  
2014 ◽  
Vol 16 (2) ◽  
pp. 342-352 ◽  
Author(s):  
Pilar Gema Rodríguez Ortega ◽  
Manuel Montejo ◽  
Juan Jesus López González
Keyword(s):  
Circular Dichroism ◽  
Conformational Equilibrium ◽  
Theoretical Study ◽  
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.

Vibrational Circular Dichroism of 1,1‘-Binaphthyl Derivatives:  Experimental and Theoretical Study

2001 ◽  
Vol 105 (39) ◽  
pp. 8931-8938 ◽  
Author(s):  
Vladimír Setnička ◽  
Marie Urbanová ◽  
Petr Bouř ◽  
Vladimír Král ◽  
Karel Volka
Keyword(s):  
Circular Dichroism ◽  
Theoretical Study ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm
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