Conformational Sensitivity in Photoelectron Circular Dichroism of 3-Methylcyclopentanone
Temperature-dependent photoelectron circular dichroism (PECD) spectroscopy studies of the HOMO state and the carbonyl carbon 1s core-level allowed to separate the contributions of each conformer to the photoelectron dichroism. ChemPhysChem, 14, 1723 (2013)
| A study of R-3-methylcyclopentanone (R-3-MCP) by photoelectron and photoelectron circular dichroism (PECD) spectroscopies is presented. The synchrotron radiation gas phase photoelectron spectra of R-3-MCP are measured and discussed on the basis of different theoretical methodologies. The experimental dichroism of R-3-MCP for selected deconvoluted valence states and for the carbonyl carbon 1s core state are reported and reproduced well by the calculated dispersions, generated considering the contributions of two different conformers. The theoretical dichroic parameters are calculated by employing a multicentre basis set of B-spline functions and a Kohn–Sham Hamiltonian. Temperature-dependent PECD studies of the HOMO state and the carbonyl carbon 1s core-level allowed to separate the contributions of each conformer to the photoelectron dichroism. |
This new approach clearly shows how the PECD methodology is sensitive to the conformational and structural changes of unoriented R-3-MCP in the gas phase, opening new perspectives in the characterization of chiral molecular systems.
Retrieve articleConformational Sensitivity in Photoelectron Circular Dichroism of 3-MethylcyclopentanoneS. Turchini, D. Catone, N. Zema, G. Contini, T. Prosperi, P. Decleva, M. Stener, F. Rondino, S. Piccirillo, K. C. Prince, and M. Speranza; ChemPhysChem, 14, 1723 (2013). |
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Last Updated on Thursday, 26 September 2013 13:12
