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.
SYSNO ASEP 0448399 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název 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 Tvůrce(i) Soltani, A. (IR)
Ghari, F. (IR)
Khalaji, A.D. (IR)
Lemeski, E.T. (IR)
Fejfarová, Karla (FZU-D)
Dušek, Michal (FZU-D) RID, ORCID, SAI
Shikhi, M. (IR)Zdroj.dok. Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. - : Elsevier - ISSN 1386-1425
Roč. 139, Mar (2015), s. 271-278Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova Schiff base ; single crystal structure analysis ; DFT ; Electronic properties Vědní obor RIV BM - Fyzika pevných látek a magnetismus UT WOS 000350076700036 EID SCOPUS 84920383916 DOI 10.1016/j.saa.2014.10.099 Anotace 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. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2016
Počet záznamů: 1