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Accueil > Équipes scientifiques > Structure et dynamique des systèmes complexes isolés photoexcités (SYSIPHE) > CHIralité et spectroscoPIE (CHIPIE) > Vibrational Circular Dichroism

Vibrational Circular Dichroism

par Zehnacker-Rentien Anne - 31 juillet 2018 (modifié le 27 septembre 2018)

The cyclo LL diphenylalanine is organised as dimers in the solid state, which are bound by a double hydrogen bridge. This is however not the case for the LD dipeptides for which dispersion between the aromatic rings is the major interaction in the solid phase.

“Cluster-in-the bulk” description of the influence of hydrogen bond formation on VCD spectra allows proposing a computationally affordable strategy for the calculation of VCD spectra of flexible chiral molecules in strong interaction with their environment. It was compared for 1-indanol insolution in DMSO to time-dependent methods resting on first-principles molecular dynamics (MD) simulations that fully account for anharmonicity, temperature and environment effects.

This example emphasizes one of the questions raised by the description of the effects of the environment (solvation,hydrogen bond, formation of clusters or supramolecular entities) and their influence on the shape of the VCD spectra. This study is conducted in the frame of the ANR project Dichroprobe, in collaboration with Carine Clavaguera (LCP Orsay), Rodolphe Vuilleumier (Laboratoire PASTEUR ENS Paris), Florent Calvo (IPG Grenoble)

Publications

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule : the case of (S)-1-indanol
Katia Le Barbu-Debus, Arne Scherrer, Aude Bouchet, Daniel Sebastiani, Rodolphe Vuilleumier and Anne Zehnacker
Phys. Chem. Chem. Phys., 2018,20, 14635-14646

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