title: Comparative experimental and theoretical studies of N-(4-Methylbenzylidene)-N'-(2-carboxyphenyl) hydrazine novel Schiff base.
abstract: In this work, N-(4-Methylbenzylidene)-N'-(2-carboxyphenyl) hydrazine, C15H14N2O2, Schiff base molecule has been synthesized and characterized by elemental analyses, UV-Vis and IR spectroscopy and single crystal X-ray determination. The molecule of the title compound adopt an E configuration about the azomethine CN double bond. The benzene and phenyl rings are planar and the dihedral angle between the planes is 7.2(2)°. The crystal structure is stabilized by intermolecular OH⋯O and intramoleculer NH⋯O hydrogen bonding interactions. X-ray diffraction analyses show that, N-(4-Methylbenzylidene)-N'-(2-carboxyphenyl) hydrazine Schiff base molecule crystallizes in the monoclinic system, P21/c space group, a=4.392(5)Å, b=22.340(5)Å, c=13.528(5)Å, β=92.882(5)°, V=1325.7(16)Å(3), Z=4. The conformational analysis of N-(4-Methylbenzylidene)-N'-(2-carboxyphenyl) hydrazine was performed by the density functional theory (DFT) B3LYP method using the 6-311++G(d,p) basis set. Also, theoretical values of FTIR and UV-Vis were performed by the same method. The calculated geometry parameters, IR and UV-Vis results were compared with experimental results.
authors.affiliation: Aksaray University, Education Faculty, Department of Science Education, Aksaray, Turkey. Electronic address: tctunc@gmail.com.
authors.forename: Tuncay
authors.initials: T
authors.lastname: Tunç
authors.affiliation: Gazi University, Education Faculty, Department of Chemistry Education, Ankara, Turkey.
authors.forename: Habibe
authors.initials: H
authors.lastname: Tezcan
authors.affiliation: Gazi University, Faculty of Sciences, Physics Department, 06500 Ankara, Turkey.
authors.forename: Semran
authors.initials: S
authors.lastname: Sağlam
authors.affiliation: Aksaray University, Arts and Sciences Faculty, Department of Physics, Aksaray, Turkey.
authors.forename: Nefise
authors.initials: N
authors.lastname: Dilek
mesh_terms: D006834:Hydrazines / Q000138:chemical synthesis* / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D012545:Schiff Bases; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D014961:X-Ray Diffraction
chemical_list: D006834:Hydrazines; D012545:Schiff Bases
keywords: Condensation reaction; Crystal structure; DFT; Hydrazone