calque

Workshops

Molecular chirality from a physical and theoretical chemistry perspective

October 10, 2016 to October 12, 2016
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Organisers

  • Andrea Lombardi (University of Perugia, Italy)
  • Federico Palazzetti (University of Perugia, Italy)

Supports

   CECAM

Description

The inherently interdisciplinary nature of the topic of the workshop ranges from nuclear to atomic and molecular science, and involves the relationship between structure and dynamics, being investigated by both the advanced techniques of spectroscopy and of chemical kinetics. These have been vigorously developed in these last few years along often separated lines of activity by physicists and chemists, and by both experimentalists and theoreticians. Encounters are encouraged where the diversity of approaches converge towards a unified characterization of the subject.

Key objectives of the workshop are:
1. assessment by leading experimentalists of current advances in laboratory and large scale facility synchrotron-based chirality studies, in order:
a) to set up and test in the laboratory promising laser techniques and other methods for aligning and orienting molecules in directed molecular beams (such as hexapolar electric fields or supersonic seeded expansions [1]) ;
b) to build up not only crucial experiments in the laboratory [2], but also to export alignment techniques to exploit powerful available light sources, such as those at Trieste Electra Synchrotron and at Paris Soleil;
2. development of theoretical and computational tools to devise and interpret experiments from quantum, classical, semiclassical and statistical nuclear, atomic and molecular physics, and from quantum chemistry [3]; specific areas of investigation will be
a) parity violation [4,5] ( see previous section);
b) role of intermolecular interactions in complexes and in hydrogen bonded aggregates of relevance for the chemistry of chiral recognition [6,7];
c) processes of chiral changes [8,9] induced by oriented molecular collisions and propagation of enantiomeric excess by autocatalysis [10] or other mechanisms.
d) Particular attention will be paid to numerical implementations.

References

[1] V Aquilanti, G Grossi, A Lombardi, GS Maciel, F Palazzetti The origin of chiral discrimination: supersonic molecular beam experiments and molecular dynamics simulations of collisional mechanisms Physica Scripta, 78, 058119 (2008)
[2] MMR Fanood, MHM Janssen, I. Powis, Enantioselective femtosecond laser photoionization spectrometry of limonene using photoelectron circular dichroism Phys. Chem. Chem. Phys.,17, 8614-8617 (2015)
[3] V Barone, A Baiardi, J Bloino, New Developments of a Multifrequency Virtual Spectrometer: Stereo-Electronic, Dynamical, and Environmental Effects on Chiroptical Spectra Chirality, in press (2015)
[4] Luboš Horný, M Quack, Computation of molecular parity violation using the coupled-cluster linear response approach, Mol. Phys., in press (2015)
[5] S Nahrwold, R Berger, PA Schwerdtfeger, Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I), J. Chem. Phys.140, 024305 (2014)
[6] J Altnöder, A Bouchet, JJ Lee, KE Otto, MA Suhm, A Zehnacker-Rentien Chirality-dependent balance between hydrogen bonding and London dispersion in isolated (+/-)-1-indanol clusters Phys. Chem. Chem. Phys. 15, 10167 (2013)
[7] LF Roncaratti, LA Leal, F Pirani, V Aquilanti, GM e Silva, R Gargano, Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxyde-noble-gas interactions, J. Chem. Phys. 141, 134309 (2014)
[8] ACP Bitencourt, M Ragni, GS Maciel, V Aquilanti, F Prudente Level distributions, partition functions and rates of chirality changing processes for the torsional mode around O-O bonds, J. Chem. Phys., 129, 154316 (2008)
[9] M Elango, GS Maciel, F Palazzetti, A Lombardi, V Aquilanti, Quantum Chemistry of C3H6O Molecules: Structure and Stability, Isomerization Pathways and Chirality Changing Mechanisms, J. Phys. Chem. A 114, 9864-9874 (2010)
[10] S Longo, CM Coppola, Stochastic models of chiral symmetry breaking in autocatalytic networks with anomalous fluctuations, Rendiconti Lincei 24, 277-281 (2013)