Počet záznamů: 1  

Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline

  1. 1. 0448399 - FZU-D 2016 RIV NL eng J - Článek v odborném periodiku
    Soltani, A. - Ghari, F. - Khalaji, A.D. - Lemeski, E.T. - Fejfarová, Karla - Dušek, Michal - Shikhi, M.
    Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline.
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Roč. 139, Mar (2015), s. 271-278 ISSN 1386-1425
    Grant ostatní:AV ČR(CZ) AP0701
    Program:Akademická prémie - Praemium Academiae
    Klíčová slova: Schiff base * single crystal structure analysis * DFT * Electronic properties
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 2.653, rok: 2015

    The crystal structures of two Schiff base compounds, 2,6-dichlorobenzylidene-2,4-dichloroaniline (1) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2) have been determined from single-crystal X-ray diffraction and characterized by FT-IR and 1H NMR spectroscopy. The electronic structures of compounds 1 and 2 in the gas phase were computed by the density functional theory (DFT) method. The obtained theoretical results were supported by the crystallographic data. In addition, theoretical configurations of the title compounds were relaxed and studied in terms of the combined analysis of HOMO LUMO energy gap, total density of states (DOS), molecular electrostatic potential (MEP), NMR spectra and harmonic vibrational frequencies.
    Trvalý link: http://hdl.handle.net/11104/0250109