Scopul nostru este sprijinirea şi promovarea cercetării ştiinţifice şi facilitarea comunicării între cercetătorii români din întreaga lume.
Autori: V. Chis, S. Filip, V. Miclaus, A. Pirnau, C. Tanaselia, V. Almasan, M. Vasilescu
Editorial: Elsevier, Journal of Molecular Structure, 744, p.363-368, 2005.
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 2,4-dinitrophenylhydrazine. FT-IR, FT-IR/ATR and Raman spectra of normal and deuterated DNPH have been recorded and analyzed in order to get new insights into molecular structure and properties of this molecule, with particular emphasize on its intra- and intermolecular hydrogen bonds (HB’s). For computational purposes we used density functional theory (DFT) methods, with B3LYP and BLYP exchange-correlation functionals, in conjunction with 6-31G(d) basis set. All experimental vibrational bands have been discussed and assigned to normal modes on the basis of DFT calculations and isotopic shifts and by comparison to other dinitro- substituted compounds [V. Chis¸, Chem. Phys., 300
(2004) 1]. To aid in mode assignments, we based on the direct comparison between experimental and calculated spectra by considering both the frequency sequence and the intensity pattern of the experimental and computed vibrational bands. It is also shown that semiempirical AM1 method predicts geometrical parameters and vibrational frequencies related to the HB in a pleasant agreement with experiment, being surprisingly accurate from this perspective.
q 2005 Elsevier B.V. All rights reserved.
Cuvinte cheie: Vibrational spectroscopy; 2,4-Dinitrophenylhydrazine; DFT, AM1, hydrogen bonding