J Zinczuk

Publications (6)10.23 Total impact

• Article: Vibrational study of tolazoline hydrochloride by using FTIR-Raman and DFT calculations.

  C D Contreras, A E Ledesma, J Zinczuk, S A Brandán
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  ABSTRACT: Quantum mechanical (QM) calculations have been carried out in order to study the tolazoline hydrochloride theoretical structure and vibrational properties. This compound was characterized by infrared and Raman spectroscopies in the solid phase. For a complete assignment of the IR and Raman spectra, the density functional theory (DFT) calculations were combined with Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. An agreement between theoretical and available experimental results was found. Three intense bands in the infrared spectrum characteristic of the protonated species of the compound were detected. Also, the possible charge-transfer and the topological properties for both benzyl and imidazoline rings were studied by means of Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 05/2011; 79(5):1710-4. · 2.10 Impact Factor
• Article: Structural and vibrational analyses of 2‐(2‐benzofuranyl)‐2‐imidazoline

  C. D. Contreras, M. Montejo, J. J. López González, J. Zinczuk, S. A. Brandán
  Journal of Raman Spectroscopy 04/2010; 42(1):108 - 116. · 3.09 Impact Factor
• Article: Synthesis and vibrational analysis of N‐(2′‐Furyl)‐Imidazole

  A. E. Ledesma, J. Zinczuk, A. Ben Altabef, J. J. López González, S. A. Brandán
  Journal of Raman Spectroscopy 02/2009; 40(8):1004 - 1010. · 3.09 Impact Factor
• Article: Structural and vibrational study of 2‐(2′‐furyl)‐1H‐imidazole

  A. E. Ledesma, S. A. Brandán, J. Zinczuk, O. E. Piro, J. J. López González, A. Ben Altabef
  Journal of Physical Organic Chemistry 09/2008; 21(12):1086 - 1097. · 1.96 Impact Factor
• Article: Structural and spectroscopic characterization of 2,2′-methylenedi-8-quinolinol dihydrochloride dihydrate

  J. Zinczuk, O.E. Piro, E.E. Castellano, E.J. Baran
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  ABSTRACT: The crystal structure of the title compound, a promising ligand for chelatoterapies in the treatment of Alzheimer’s disease, has been determined by single crystal X-ray diffractometry. The compound crystallized in the monoclinic space group C2/c with Z = 4. The dimeric 8-quinolinol molecule is sited on a crystallographic twofold axis passing through the CH2 carbon atom that links the symmetry related molecular halves, giving rise to a two-bladed propeller-like conformation. The 1H and 13C NMR as well as the FT-IR and Raman spectra of the compound were also recorded and are briefly discussed. Some comparisons with spectra of related species are made.
  Journal of Molecular Structure. 892:216-219.
• Article: Structural and vibrational study of 4-(2′-furyl)-1-methylimidazole

  A.E. Ledesma, J. Zinczuk, J.J. López González, A. Ben Altabef, S.A. Brandán
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  ABSTRACT: We have prepared 4-(2′-furyl)-1-methylimidazole (1) and characterized it by infrared, Raman, multidimensional nuclear magnetic resonance and mass spectroscopies. Employing density functional theory (DFT)/B3LYP with Pople’s basis set, the molecular structures of the compound have been theoretically determined in gas phase. The harmonic vibrational frequencies for the optimized geometries were calculated at DFT/B3LYP/6-31G* and 6-311++G** level in the approximation of the isolated molecule. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of 1, the best fit possible between the calculated and recorded frequencies and the corresponding force field were scaled using the Pulay et al. Scaled quantum mechanical force field (SQMFF) methodology. The most stable structure of the compound was justified by means of natural bond orbital (NBO) and atoms in molecules (AIM) studies.
  Journal of Molecular Structure.