Research  Activities

and selected papers


¨ Vibrational Spectroscopy

The project includes FT-IR and FT-Raman investigation of various organic and inorganic compounds. The spectra are interpreted by the aid of quantum chemical calculations, using the scaled quantum mechanical (SQM) method of Pulay. This means a computation of the molecular geometry and harmonic force field of the target by an advanced quantum chemical method (B3-LYP in conjunction with a valence double- or triple-zeta basis set), scaling of the harmonic force field to correct for anharmonicity and other deficiencies of the computations, and a determination of the total energy distribution of the fundamentals.


A. Kovács, A.S. Booij, R.J.M. Konings: High-temperature infrared spectra of LaCl3, LaBr3 and LaI3.

Chemical Physics Letters, 268 (1997) 207-212. Abstract




A. Kovács, V. Izvekov, G. Keresztury, G. Pongor: Vibrational analysis of 2-nitrophenol. A joint FT-IR, FT-Raman and scaled quantum mechanical study.

Chemical Physics, 238 (1998) 231-243. Abstract



A. Kovács, G. Keresztury, V. Izvekov: Intramolecular hydrogen bonding in 2-nitrorezorcinol. A combined FT-IR, FT-Raman and computational study.

Chemical Physics, 253 (2000) 193-204. Abstract



Cover imageA. Kovács, V. Izvekov, K. Zauer, K. Ohta: Strong intramolecular hydrogen bonding and molecular vibrations of 9-hydroxyphenalen-1-one.

The Journal of Physical Chemistry A, 105 (2001) 5000-5009. Abstract



A. Szabó, V.I. Češljević, A. Kovács: Tautomerism, hydrogen bonding and vibrational properties of 4-acetyl-3(5)-amino-5(3)-methylpyrazole.

Chemical Physics, 270 (2001) 67-78. Abstract



A. Kovács, R.J.M. Konings: Trimer Formation of AgI. A Gas-Phase FT-IR and Theoretical Study.

Journal of Molecular Structure, 643 (2002) 155-160. Abstract




D. Nemcsok, A. Kovács, K. Mészáros-Szécsényi, V. M. Leovac: Vibrational spectroscopic and theoretical study of 3,5-dimethyl-1-thiocarboxamide pyrazole (L) and the complexes Co2L2Cl4, Cu2L2Cl4 and Cu2L2Br2.

Chemical Physics, 328 (2006) 85-92. Abstract



A. Kovács, V. Izvekov, G. Keresztury, C. J. Nielsen, P. Klæboe: Vibrational spectroscopic study of 2-fluorophenol and 2,3,5,6-tetrafluorohydroquinone.

Chemical Physics, 335 (2007) 205-214. Abstract




A. Kovács, B. Nyerges, V. Izvekov: Vibrational  analysis  of  N-acetyl-α-d-glucosamine  and  β-d-glucuronic  acid. Journal of Physical Chemistry B, 112 (2008) 5728-5735. Abstract




P. Pogány, A. Kovács, K. Mészáros Szécsényi, V. M. Leovac: FT-IR and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) and the complexes CoL2(H2O)2(NO3)2 and NiL2(H2O)2(NO3)2. Spectrochimica Acta A, 71 (2008) 1466-1473. Abstract




A. Kovács, A. Yu. Ivanov: Vibrational analysis of  a-d-glucose trapped in Ar matrix. Journal of Physical Chemistry B, 113 (2009) 2151-2159. Abstract




C. P. Groen, A. Kovács: Matrix-isolation FT-IR study of (CsBr)n and (CsI)n (n=1-3). Vibrational Spectroscopy, 54 (2010) 30-34. Abstract




¨ Weak Interactions

The molecular geometry of various molecules (recently primarily carbohydrates) possessing weak interactions are investigated by quantum chemical calculations. The main focus of this research is on intramolecular hydrogen bonding interactions. The characteristics of the weak interactions are explored by analysis of the structure and charge distribution in the molecular system.


Cover Image

A. Kovács, I. Macsári, I. Hargittai: Intramolecular hydrogen bonding in fluorophenol derivatives: 2-fluorophenol, 2,6-difluorophenol and 2,3,5,6-tetrafluorohydroquinone.

The Journal of Physical Chemistry A, 103 (1999) 3110-3114. Abstract



Cover image

A. Kovács, A. Szabó, D. Nemcsok, I. Hargittai: Blue-shifting C–H…O (X=O, halogen) hydrogen bonds in the dimers of formaldehyde derivatives.

The Journal of Physical Chemistry A, 106 (2002) 5671-5678. Abstract



A. Kovács, A. Szabó, I. Hargittai: Structural characteristics of intramolecular hydrogen bonding in benzene derivatives.

Accounts of Chemical Research, 35 (2002) 887-894. Abstract



Cover imageV. Horváth, Z. Varga, A. Kovács: Long-range effects in oligopeptides. A theoretical study of the b-sheet structure of Glyn (n = 2 - 10).

The Journal of Physical Chemistry A, 108 (2004) 6869-6873. Abstract



B. Nyerges, A. Kovács: Density functional study of the conformational space of 4C1 d-glucuronic acid.

The Journal of Physical Chemistry A, 109 (2005) 892-897. Abstract



A. Kovács, Z. Varga: Halogen acceptors in hydrogen bonding.

Coordination Chemistry Reviews, 250 (2006) 710-727. Abstract



B. Nyulasi, A. Kovács: Theoretical study of F-–(H2)n and Cl-–(H2)n (n = 1-8) anion complexes.

Chemical Physics Letters, 426 (2006) 26-29. Abstract



¨ Structure and bonding of coordination compounds

Structural and bonding analysis of transition metal and other donor-acceptor complexes using advanced computational techniques. The project includes analysis of the binding energy of the ligand, the molecular geometry and various bonding properties (natural charges, topological properties of the electron density distribution, donation and backdonation) of the complex.


A. Kovács, G. Frenking: Bonding interactions of a molecular pair of tweezers with transition metals. Theoretical study of bis(h2-alkyne) complexes of copper (I), silver (I) and gold (I).

Organometallics, 18 (1999) 887-894. Abstract



Cover imageD.S. Nemcsok, A. Kovács, V.M. Rayón, G. Frenking: Nature of the Transition Metal-(h2-H2) Bond in TM(CO)3X2(h2-H2) (TM = Cr, Mo, W; X = CO, PH3, PCl3, PMe3) Complexes.

Organometallics, 21 (2002) 5803-5809. Abstract



M. Lein, A. Szabó, A. Kovács, G. Frenking: Energy decomposition analysis of the chemical bond in main group and transition metal compounds.

Faraday Discussions, 124 (2003) 365-378. Abstract



A. Kovács, C. Esterhuysen, G. Frenking: The nature of the chemical bond revisited: An energy partitioning analysis of nonpolar bonds.

Chemistry - A European Journal, 11 (2005) 1813-1825. Abstract



A. Kovács, D. Nemcsok, G. Pokol, K. Mészáros Szécsényi, V. M. Leovac, Ž. K. Jaćimović, I. R. Evans, J. A. K. Howard, Z. D. Tomić, G. Giester: Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L=3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L.

New Journal of Chemistry, 29 (2005) 833-840. Abstract


A. Kovács, K. Mészáros Szécsényi, V.M. Leovac, Z. D. Tomić, G. Pokol: Synthesis under self-controlled reaction conditions: reaction of tetraamminezinc(II) chloride with 3,5-dimethyl-1-thiocarboxamide pyrazole.

Journal of Organometallic Chemistry, 692 (2007) 2582-2592. Abstract



A. Kovács: Theoretical study of the strong intramolecular hydrogen bond and metal-ligand interactions in group 10 (Ni, Pd, Pt) bis(dimethylglyoximato) complexes

Journal of Organometallic Chemistry, 692 (2007) 5383-5389. Abstract




¨ F-elements (lanthanides, actinides)

Structural and bonding analysis of lanthanide and actinide compounds using sophisticated quantum chemical techniques. The project is carried out in cooperation with the Institute of Transuranium Element (Karlsruhe, Germany). We compute the molecular geometries, vibrational frequencies and electronic excitation energies of various halides, oxides, oxihalides and other simple inorganic species. These data will be used to evaluate the thermodynamic functions of the target compounds.


A. Kovács: Theoretical study of rare earth trihalide dimers Ln2X6 (Ln=La, Dy; X=F, Cl, Br, I).

Chemical Physics Letters, 319 (2000) 238-246. Abstract




P. Groen, A. Oskam, A. Kovács: Theoretical study of mixed LiLnX4 (Ln=La, Dy; X=F, Cl, Br, I) rare earth/alkali halide complexes.

Inorganic Chemistry, 39 (2000) 6001-6008. Abstract



A. Kovács, R.J.M. Konings: Structure and Vibrations of Lanthanide Trihalides. An Assessment of Experimental and Theoretical Data.

Journal of Physical and Chemical Reference Data, 33 (2004) 377-404. Abstract



R.J.M. Konings, A. Kovács: Thermodynamic properties of the lanthanide(III) halides. Handbook on Physics and Chemistry of Rare Earth, Chapter 213, K. A. Gschneidner, Jr., J.-C. G. Bünzli, V. K. Pecharsky, Eds., Elsevier, Amsterdam, 2003, pp 147-247.



A. Kovács, R.J.M. Konings: A theoretical study of the structure and bonding of UOX4 (X=F, Cl, Br, I) molecules. The importance of inverse trans influence.

ChemPhysChem, 7 (2006) 455-462. Abstract



A. Kovács, R.J.M. Konings: Molecular structure and thermodynamic properties of the gaseous ThC2 and ThC4 species.

Journal of Nuclear Materials, 372 (2008) 391-393 Abstract




A. Kovács, R.J.M. Konings, J. Raab, L. Gagliardi: A theoretical study of AmOn and CmOn (n = 1, 2). Physical Chemistry Chemical Physics, 10 (2008) 1114-1118. Abstract




A. Kovács, R.J.M. Konings: Computed vibrational frequencies of actinide oxides AnO0/+/2+ and AnO20/+/2+ (An = Th, Pa, U, Np, Pu, Am, Cm). Journal of Physical Chemistry A, 115(24) (2011) 6646-6656. Abstract





Complete list of publications