Implementation, Calculation and Interpretation of Vibrational Circular Dichroism Spectra: from small organic compounds to molecular complexes and gold clusters

Event date and time: 10/12/2019 12:00 pm

Event location: Seminar Room – NIMP

This event was posted by Ciprian Sulu

GENERAL SEMINAR: Dr. Nicu Paul Valentin, Lucian Blaga University of Sibiu

Vibrational Circular Dichroism (VCD) spectroscopy, the difference between the absorption of left and right circularly polarized light during a fundamental vibrational transition, is one of the very few techniques that is able to differentiate the non-identical mirror images of a chiral molecule. This ability makes VCD spectroscopy extremely useful in all research areas where assigning the absolute configuration of chiral compounds is critical, e.g., asymmetric catalysis, bio-molecular chemistry and pharmaceutical industry.

In this presentation, the principles of the VCD spectroscopic techniques will be introduced first. Then, the details of the implementation of the VCD equations in the Amsterdam Density Functional program package will be presented. Finally, the usefulness of the techniques will be demonstrated by considering a series of real-life examples ranging from small molecules [1] and flexible organic compounds [2,3] to large molecular complexes and gold clusters [4].

References

  • P. Nicu et al., A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes. Theor. Chem. Acc. 2008, 119, 245-263, DOI: 10.1007/s00214-006-0234-x
  • P. Nicu, W.J. Buma, Y.Y. Xia et al., Regional Susceptibility in VCD Spectra to Dynamic Molecular Motions: The Case of a Benzyl -Hydroxysilane, ChemPhysChem, 2018, 19, 5, 561-565, DOI: 10.1002/cphc.201701335
  • P. Nicu, W.J. Buma, M.A.J. Koenis et al., Taming conformational heterogeneity in and with vibrational circular dichroism spectroscopy, Chemical Science, 2019, 10, 33, 7680-7689, DOI: 10.1039/c9sc02866h
  • Burgi, V.P. Nicu et al., Vibrational Circular Dichroism of Thiolate-Protected Au-25 Clusters: Accurate Prediction of Spectra and Chirality Transfer within the Mixed Ligand Shell. J. Phys. Chem. C 2019, 119, 36, 22586-22594, DOI: 10.1021/acs.jpcc.9b05638

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