Gábor Keresztury - Academia.edu (original) (raw)
Papers by Gábor Keresztury
Journal of Molecular Structure, 1997
Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, i... more Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, including the parent one, were recorded. Using mono and double 15N-labelled isotopomers, the assignment of the NN stretching was confirmed at 1439 cm−1 in the parent isotopomer. This vibration is strongly coupled with the phenyl mode 19b. In isotopomers with one and two perdeuterium-labelled phenyl groups the NN
Journal of Biochemical and Biophysical Methods, 2004
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005
This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-dia... more This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C(2) symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.
Journal of Molecular Structure, 1997
Near-infrared Fourier transform (NIR FT) Raman spectra of five trans-azobenzene isotopomers and t... more Near-infrared Fourier transform (NIR FT) Raman spectra of five trans-azobenzene isotopomers and their protonated and deuterated forms were recorded. Trifluoroacetic acid was found to be a good protonation agent for measuring Raman spectra of protonated azobenzene. An assignment of the most relevant vibrational modes (NN stretching and NHN2H in-plane bending) of the protonated and deuterated species is proposed. The NN
Inorganica Chimica Acta, 2007
A comparative structural study on sodium and potassium N-chloroarenesulfonamidates has been carri... more A comparative structural study on sodium and potassium N-chloroarenesulfonamidates has been carried out using X-ray diffraction and IR spectroscopy as experimental techniques. As shown by crystallographic studies, the sodium ions tend to incorporate more water oxygen atoms in their coordination spheres than the potassium ions, while the potassium congeners prefer the interaction with sulfonamidate moieties. The marked dissimilarity between the
Journal of Molecular Structure, 1995
The vibrational analysis of cis-stilbene in the ground electronic state based on the infrared and... more The vibrational analysis of cis-stilbene in the ground electronic state based on the infrared and Raman spectra of a series of its isotopomers and scaled semiempirical AM1 calculations is reported. The CαCα stretching, all the four CαH deformations and the CαCα torsion are described. A comparison with trans-stilbene shows a much lesser degree of couplings between olefinic and phenyl vibrations
The Journal of Physical Chemistry, 1990
8th Intl Conf on Fourier Transform Spectroscopy, 1992
ABSTRACT CO chemisorbed on totally non-transparent and non-reflecting Pd powder has been successf... more ABSTRACT CO chemisorbed on totally non-transparent and non-reflecting Pd powder has been successfully measured by emission techniques.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2002
Journal of Molecular Structure - J MOL STRUCT, 2004
The solid phase FT-IR and FT-Raman, solution phase linear dichroism IR (in nematic liquid crystal... more The solid phase FT-IR and FT-Raman, solution phase linear dichroism IR (in nematic liquid crystal), and vapor phase GC/IR spectra of 2-(methylthio)benzonitrile have been recorded in the regions 4000–50, 3500–100, 4000–400, and 4000–650 cm−1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimizations and force field calculations based on density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** method and basis set combinations. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. IR dichroism data revealed an error in band assignment associated with a νCS vibration, which could be eliminated only by introducing independent scaling factors for sulfur, whereas the overall frequency fit was further improved. Simulation of infrared and Raman spectra utilizing...
 2 . A Low Temperature Synthesis Route of the CdMn 2 O 4+ x Type NO x and CH 3 SH Sensor Precursors](https://attachments.academia-assets.com/45307852/thumbnails/1.jpg)
](Zeitschrift für anorganische und allgemeine Chemie, 2012
The Journal of Physical Chemistry A, 2001
... Physical Chemistry A: Energetic and Structural Study of Diphenylpyridine Isomers.Marisa AA Ro... more ... Physical Chemistry A: Energetic and Structural Study of Diphenylpyridine Isomers.Marisa AA Rocha, Lígia R. Gomes, John N. Low and Luís MNBF Santos. The Journal of Physical Chemistry A 2009 113 (41), pp 11015–11027. ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005
This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-dia... more This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C(2) symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.
Journal of Solid State Chemistry, 1991
Journal of Biochemical and Biophysical Methods, 2004
Journal of Molecular Structure, 2004
Journal of Molecular Structure, 1997
Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, i... more Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, including the parent one, were recorded. Using mono and double 15N-labelled isotopomers, the assignment of the NN stretching was confirmed at 1439 cm−1 in the parent isotopomer. This vibration is strongly coupled with the phenyl mode 19b. In isotopomers with one and two perdeuterium-labelled phenyl groups the NN
Journal of Molecular Structure, 1997
Fourier transform infrared emission spectroscopy, FT-IRES, was used for the detection of adsorbed... more Fourier transform infrared emission spectroscopy, FT-IRES, was used for the detection of adsorbed CO species at p = 40 mbar and T = 333–393 K on metal powders (Pt, Pd, Rh) and supported catalysts (Rh/activated carbon, 5% Rh). Linearly bonded CO features were detected at 2020 and 2030 cm−1 for Pd and Pt respectively. Bridged carbonly species were also detected for Pd and Pt at 1930 and 1920 cm−1 respectively. The bands observed for Rh powder at 2040 and 1970 cm−1 have been assigned to symmetric and asymmetric stretchings of the geminal dicarbonyl, and the band at 1860 cm−1 is ascribed to the bridged carbonyl species. Similar bands, but about ten times weaker, have been observed for carbon supported Rh, and an extreme feature appeared at about 1800 cm−1 that might indicate the existence of three-fold bridged species.
Journal of Molecular Structure, 1997
Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, i... more Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, including the parent one, were recorded. Using mono and double 15N-labelled isotopomers, the assignment of the NN stretching was confirmed at 1439 cm−1 in the parent isotopomer. This vibration is strongly coupled with the phenyl mode 19b. In isotopomers with one and two perdeuterium-labelled phenyl groups the NN
Journal of Biochemical and Biophysical Methods, 2004
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005
This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-dia... more This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C(2) symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.
Journal of Molecular Structure, 1997
Near-infrared Fourier transform (NIR FT) Raman spectra of five trans-azobenzene isotopomers and t... more Near-infrared Fourier transform (NIR FT) Raman spectra of five trans-azobenzene isotopomers and their protonated and deuterated forms were recorded. Trifluoroacetic acid was found to be a good protonation agent for measuring Raman spectra of protonated azobenzene. An assignment of the most relevant vibrational modes (NN stretching and NHN2H in-plane bending) of the protonated and deuterated species is proposed. The NN
Inorganica Chimica Acta, 2007
A comparative structural study on sodium and potassium N-chloroarenesulfonamidates has been carri... more A comparative structural study on sodium and potassium N-chloroarenesulfonamidates has been carried out using X-ray diffraction and IR spectroscopy as experimental techniques. As shown by crystallographic studies, the sodium ions tend to incorporate more water oxygen atoms in their coordination spheres than the potassium ions, while the potassium congeners prefer the interaction with sulfonamidate moieties. The marked dissimilarity between the
Journal of Molecular Structure, 1995
The vibrational analysis of cis-stilbene in the ground electronic state based on the infrared and... more The vibrational analysis of cis-stilbene in the ground electronic state based on the infrared and Raman spectra of a series of its isotopomers and scaled semiempirical AM1 calculations is reported. The CαCα stretching, all the four CαH deformations and the CαCα torsion are described. A comparison with trans-stilbene shows a much lesser degree of couplings between olefinic and phenyl vibrations
The Journal of Physical Chemistry, 1990
8th Intl Conf on Fourier Transform Spectroscopy, 1992
ABSTRACT CO chemisorbed on totally non-transparent and non-reflecting Pd powder has been successf... more ABSTRACT CO chemisorbed on totally non-transparent and non-reflecting Pd powder has been successfully measured by emission techniques.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2002
Journal of Molecular Structure - J MOL STRUCT, 2004
The solid phase FT-IR and FT-Raman, solution phase linear dichroism IR (in nematic liquid crystal... more The solid phase FT-IR and FT-Raman, solution phase linear dichroism IR (in nematic liquid crystal), and vapor phase GC/IR spectra of 2-(methylthio)benzonitrile have been recorded in the regions 4000–50, 3500–100, 4000–400, and 4000–650 cm−1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimizations and force field calculations based on density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** method and basis set combinations. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. IR dichroism data revealed an error in band assignment associated with a νCS vibration, which could be eliminated only by introducing independent scaling factors for sulfur, whereas the overall frequency fit was further improved. Simulation of infrared and Raman spectra utilizing...
Zeitschrift für anorganische und allgemeine Chemie, 2012
The Journal of Physical Chemistry A, 2001
... Physical Chemistry A: Energetic and Structural Study of Diphenylpyridine Isomers.Marisa AA Ro... more ... Physical Chemistry A: Energetic and Structural Study of Diphenylpyridine Isomers.Marisa AA Rocha, Lígia R. Gomes, John N. Low and Luís MNBF Santos. The Journal of Physical Chemistry A 2009 113 (41), pp 11015–11027. ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005
This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-dia... more This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C(2) symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.
Journal of Solid State Chemistry, 1991
Journal of Biochemical and Biophysical Methods, 2004
Journal of Molecular Structure, 2004
Journal of Molecular Structure, 1997
Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, i... more Infrared (4000−400 cm−1) and Raman spectra (4000−100 cm−1) of six trans-azobenzene isotopomers, including the parent one, were recorded. Using mono and double 15N-labelled isotopomers, the assignment of the NN stretching was confirmed at 1439 cm−1 in the parent isotopomer. This vibration is strongly coupled with the phenyl mode 19b. In isotopomers with one and two perdeuterium-labelled phenyl groups the NN
Journal of Molecular Structure, 1997
Fourier transform infrared emission spectroscopy, FT-IRES, was used for the detection of adsorbed... more Fourier transform infrared emission spectroscopy, FT-IRES, was used for the detection of adsorbed CO species at p = 40 mbar and T = 333–393 K on metal powders (Pt, Pd, Rh) and supported catalysts (Rh/activated carbon, 5% Rh). Linearly bonded CO features were detected at 2020 and 2030 cm−1 for Pd and Pt respectively. Bridged carbonly species were also detected for Pd and Pt at 1930 and 1920 cm−1 respectively. The bands observed for Rh powder at 2040 and 1970 cm−1 have been assigned to symmetric and asymmetric stretchings of the geminal dicarbonyl, and the band at 1860 cm−1 is ascribed to the bridged carbonyl species. Similar bands, but about ten times weaker, have been observed for carbon supported Rh, and an extreme feature appeared at about 1800 cm−1 that might indicate the existence of three-fold bridged species.