Conformational landscape of a chiral crown ether: a vibrational circular dichroism spectroscopy and computational study

2012 ◽  
Vol 23 (3-4) ◽  
pp. 294-299 ◽  
Author(s):  
Juan Ramón Avilés Moreno ◽  
Francisco Partal Ureña ◽  
Juan Jesús López González ◽  
Francisco Gámez ◽  
Bruno Martínez-Haya
Keyword(s):  
Circular Dichroism ◽  
Crown Ether ◽  
Computational Study ◽  
Circular Dichroism Spectroscopy ◽  
Vibrational Circular Dichroism ◽  
Chiral Crown Ether ◽  
Conformational Landscape ◽  
Circular Dichroïsm

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

2021 ◽  
Author(s):  
Sascha Jähnigen ◽  
Daniel Sebastiani ◽  
Rodolphe Vuilleumier
Keyword(s):  
Lactic Acid ◽  
Circular Dichroism ◽  
Computational Study ◽  
Bulk Water ◽  
Vibrational Circular Dichroism ◽  
Ab Initio Molecular Dynamics ◽  
Non Covalent Interactions ◽  
Circular Dichroïsm ◽  
Covalent Interactions

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water. We discuss...

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