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Structure and dynamics of biomolecules:

Investigation of conformers and tautomers

Investigated systems: amino acids, model peptides, nucleobases
Methods: Matrix-isolation IR, vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectroscopy, quantum chemical calculations
Cooperations: András Perczel, Miklós Hollósi, Zsuzsa Majer, Géza Fogarasi, Péter Szalay
Selected publications:
  • G. Pohl, A. Perczel, G. Magyarfalvi, E. Vass, G. Tarczay: A Matrix Isolation Study on Ac-Gly-NHMe and Ac-L-Ala-NHMe, the Simplest Chiral and Achiral Building Blocks of Petides and Proteins Phys. Chem. Chem. Phys. 9, 4698 (2007).
  • S. Góbi, K. Knapp, E. Vass, Z. Majer, G. Magyarfalvi, M. Hollósi, G. Tarczay: Is β-homo-proline a pseudo-γ-turn forming element of β-peptides? An IR and VCD spectroscopic study on Ac-β-HPro-NHMe in cryogenic matrices and solutions Phys. Chem. Chem. Phys. 12, 13603 (2010).
  • G. Bazsó, G. Tarczay, G. Fogarasi, P. G. Szalay: Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study Phys. Chem. Chem. Phys. 13, 6799 (2011).
  • Intermolecular interactions: complexes, solvatation, chirality transfer

    Investigated systems: organic model compounds, model peptides, homo- and heterochiral complexes, chiral-achiral complexes
    Cooperations: Katalin Kamarás
    Selected publications:
  • G. Tarczay, S. Góbi, G. Magyarfalvi, E. Vass: Model Peptide - Water Complexes in Ar Matrix: Complexation Induced Conformation Change and Chirality Transfer Vibrational Spectroscopy (invited article, Prominent Young Vibrational Spectroscopists issue), 50, 21 (2009).
  • S. Góbi, E. Vass, G. Magyarfalvi, G. Tarczay: Effects of strong and weak hydrogen bond formation on VCD spectra: a case study of 2-chloropropionic acid Phys. Chem. Chem. Phys. (Weak Hydrogen Bonds - Strong Effects? Special Issie) 13, 13972 (2011).
  • Z. Szekrényes, K. Kamarás, G. Tarczay, A. Llanes-Pallás, T. Marangoni, M. Prato, D. Bonifazi, J. Björk, F. Hanke, M. Persson: Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics J. Phys. Chem. B 116, 4626 (2012).
  • NIR and UV irradiation induced conformational change and H-tunneling

    Investigated systems: carboxylic acids, amino acids
    Selected publications:
  • G. Bazsó, S. Góbi, G. Tarczay: Near-Infrared Radiation Induced Conformational Change and Hydrogen Atom Tunneling of 2-Chloropropionic Acid in Low-Temperature Ar Matrix J. Phys. Chem. 116, 4823 (2012).
  • G. Bazsó, G. Magyarfalvi, G. Tarczay: Near-Infrared Laser Induced Conformational Change and UV Laser Photolysis of Glycine in Low-Temperature Matrices: Observation of a Short-Lived Conformer J. Mol. Struct. (Light-Induced Processes in Cryogenic Matrices Special Issiue) nyomtatásban (2012).


  • Radicals and reactive molecules:

    Preparation and spectroscopic characterization of nitrile-sulfides and selenides, and pseudo halogenides

    Investigated systems: XCNY (X=H, F, CH3, NC, Cl; Y=S, Se), [C, N, F, S], [2N, 2C, 2S], [H, Se, C, N]
    Cooperations: Tibor Pasinszki
    Selected publications:
  • T. Pasinszki, M. Krebsz, G. Bazsó, G. Tarczay: First Isolation and Spectroscopic Observation of HCNS Chemistry - A European Journal 15, 6100 (2009).
  • T. Pasinszki, G. Bazsó, M. Krebsz, G. Tarczay: A matrix isolation and computational study of the [C, N, F, S] isomers Phys. Chem. Chem. Phys. 11, 9458 (2009).
  • M. Krebsz, G. Májusi, B. Pacsai, G. Tarczay, T. Pasinszki: Generation and Spectroscopic Identification of Selenofulminic Acid and Its Methyl and Cyano Derivatives (XCNSe, X=H, CH3, NC) Chemistry - A European Journal 18, 2646 (2012).
  • T. Vörös, G. Bazsó, G. Tarczay, T. Pasinszki: Matrix-isolation spectroscopic and computational study of [2C, 2N, 2S] isomers: Photochemical generation of SCNNCS and NCSNCS from NCSSCN J. Mol. Struct. (Light-Induced Processes in Cryogenic Matrices Special Issiue) nyomtatásban (2012).
  • Radical and reactive species with atmospheric chemistry, atrochemistry or theoretical chemistry relevance

    Cooperations: Terry A. Miller, Sándor Dóbé
    Selected publications:
  • I. Sioutis, V. Stakhursky, G. Tarczay, T. A. Miller: Experimental Investigation of the Jahn-Teller Effect in the Ground and Excited States of the Tropyl Radical, Part II: Vibrational Analysis of the A-X Electronic Transition J. Chem. Phys. 128, 084311 (2008).
  • P. Rupper, E. N. Sharp, G. Tarczay, T. A. Miller: Investigation of Ethyl Peroxy Radical Conformers via Cavity Ringdown Spectroscopy of the A-X Electronic Transition J. Phys. Chem. A 111, 832 (2007).


  • Development of spectroscopic methods and instruments:

    Current developments: Matrix-izolation VCD and ROA, construction of a sensitive jet-cooled laser-induced (dispersed) fluorescence (LIF, LIDF) setup, construction of an electrospray inlet for matrix isolation setup, other inlet systems (discharge jet, pyrolysis jet, Knudsen cell)
    Selected publications:
  • G. Tarczay, G. Magyarfalvi, E. Vass: Towards the Determination of the Absolute configuration of Complex Molecular Systems: Matrix Isolation Vibrational Circular Dichroism Study of (R)-2-Amino-1-propanol Angew. Chem. Int. Ed. 45, 1775 (2006).


  • Development of theories for spectroscopy and accurate computations of molecular spectra:

    Main topics: theory of VCD and ROA spectroscopy, roboust modes in VCD spectroscopy, modeling of matrix effects, electron spin-rotation interaction in radicals, computation of NMR shielding tensors
    Cooperations: Attila Császár, Péter Pulay, Péter Szalay
    Selected publications:
  • C. Fábri, T. Szidarovszky, G. Magyarfalvi, G. Tarczay: Gas-Phase and Ar-Matrix SQM Scaling Factors for Various DFT Functionals with Basis Sets Including Polarization and Diffuse Functions J. Phys. Chem. A 115, 4640 (2011).
  • S. Góbi, G. Magyarfalvi: Reliability of computed signs and intensities for vibrational circular dichroism spectra Phys. Chem. Chem. Phys. 13, 16130 (2011).
  • G. Tarczay, J. Gauss, P. G. Szalay: First-Principles Calculation of Electron Spin-Rotation Tensors J. Phys. Chem. A 114, 9246 (2010).
  • G. Tarczay, T. A. Miller, G. Czakó, A. G. Császár: Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes Phys. Chem. Chem. Phys. 7, 2881 (2005).

  • See our Laboratory's full list of publications on the webpage of the members.

    Main funds:
  • Hungarian Scientific Research Fund (F49722) "Matrix isolation infrared spectroscopic investigations" 2005-2008, 3.9 million HUF.
  • Hungarian Scientific Research Fund (K75877) "Investigation of biomolecules, complexes and radicals using matrix isolation spectroscopyiával" 2009-2012, 15.92 million HUF.
  • Hungarian Scientific Research Fund (K108649) "Investigation of biomolecules and reactive species by matrix isolation and laser spectroscopic methods" 2013-2016, 40.7 million HUF.