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

0448399 - FZÚ 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. E-ISSN 1873-3557
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