Physical organic chemistry

Physical organic chemistry

The research program is focused on studying elementary steps in organic and organometallic reactions using mass spectrometry, ion spectroscopy and quantum chemistry. The aim is a deeper understanding of reaction mechanisms and formulation of new general concepts in organic and organometallic reactivity. Using mass spectrometry with electrospray ionization can be isolated and reaction intermediates from solution their properties and reactivity in the gas phase studied. Ion spectroscopy represents a modern method for investigation of ions. With a new instrument constructed in the laboratory it is possible to record infrared and ultraviolet spektra of mass‑selected ions trapped in a cryogenic trap and thus obtain information about their structure in the gas phase. Experimental results are combined with quantum chemical calculations. Combination of all experimental and theoretical approaches provides a comprehensive picture about reaction intermediates and reaction mechanisms.

Selected outputs

  • Probing Isomers of the Benzene Dication in a Low-Temperature Trap’ J. Jašík, D. Gerlich, J. Roithová, J. Am. Chem. Soc. 2014, 136, 2960.

  • Gold–Gold Cooperation in the Addition of Methanol to Alkynes’J. Roithová, Š. Janková, L. Jašíková, J. Váňa, S. Hybelbauerová, Angew. Chem. Int. Ed. 2012, 51, 8378.

  • Characterization of Reaction Intermediates by Ion Spectroscopy’ J. Roithová, Chem. Soc. Rev. 2012, 41, 547.

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