title: 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.
abstract: 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 (1)H 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.
authors.affiliation: Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran. Electronic address: alireza.soltani46@yahoo.com.
authors.forename: Alireza
authors.initials: A
authors.lastname: Soltani
authors.affiliation: Department of Chemistry, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran.
authors.forename: Fereshteh
authors.initials: F
authors.lastname: Ghari
authors.affiliation: Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran.
authors.forename: Aliakbar Dehno
authors.initials: AD
authors.lastname: Khalaji
authors.affiliation: Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran.
authors.forename: E Tazikeh
authors.initials: ET
authors.lastname: Lemeski
authors.affiliation: Institute of Physics of the ASCR, v.v.i., Na Slovance 2, 182 21 Prague 8, Czech Republic.
authors.forename: Karla
authors.initials: K
authors.lastname: Fejfarova
authors.affiliation: Institute of Physics of the ASCR, v.v.i., Na Slovance 2, 182 21 Prague 8, Czech Republic.
authors.forename: Michal
authors.initials: M
authors.lastname: Dusek
authors.affiliation: Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran.
authors.forename: Masoomeh
authors.initials: M
authors.lastname: Shikhi
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D012545:Schiff Bases / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D000814:Aniline Compounds; D012545:Schiff Bases; C054619:2,4-dichloroaniline
keywords: DFT; Electronic properties; Schiff base; Single-crystal