Steric Size in Conformational Analysis. Steric Compression Analyzed by Circular Dichroism Spectroscopy

2000 ◽  
Vol 122 (46) ◽  
pp. 11328-11339 ◽  
Author(s):  
Stefan E. Boiadjiev ◽  
David A. Lightner
Keyword(s):  
Circular Dichroism ◽  
Conformational Analysis ◽  
Circular Dichroism Spectroscopy ◽  
Circular Dichroïsm

Enantiopure methoxetamine stereoisomers: chiral resolution, conformational analysis, UV-circular dichroism spectroscopy and electronic circular dichroism

2021 ◽  
Author(s):  
Kun Won Lee ◽  
Ahmed H. E. Hassan ◽  
Youngdo Jeong ◽  
Seolmin Yoon ◽  
Seung-Hwan Kim ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Conformational Analysis ◽  
Absolute Configuration ◽  
Circular Dichroism Spectroscopy ◽  
Chiral Resolution ◽  
Treatment Resistant Depression ◽  
Treatment Resistant ◽  
Electronic Circular Dichroism ◽  
Resistant Depression ◽  
Circular Dichroïsm

Enantioseparation and assignment of absolute configuration of methoxetamine (MXE) enantiopure stereoisomers; a promising novel antidepressant for management of treatment-resistant depression.

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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