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Öğe 2-[(4-Ethoxyphenyl)iminomethyl]-5-methoxyphenol(Int Union Crystallography, 2009) Sahin, Zarife Sibel; Ersahin, Ferda; Macit, Mustafa; Isik, SamilThe title compound, C16H17NO3, a Schiff base, is stabilized in the solid state in the phenol-imine tautomeric form, with the H atom located on the hydroxy O atom rather than on the N atom. This H atom is involved in a strong intramolecular O-H center dot center dot center dot N hydrogen bond. The molecule is almost planar, the angle between the benzene rings being 4.43 (13)degrees. C-H center dot center dot center dot pi interactions are also present.Öğe Experimental and Computational Study of (E)-4-Methyl-2-{[tris(hydroxymethyl)-methyl]iminiomethyl} phenolate(Int Union Crystallography, 2010) Tari, Gonca Ozdemir; Tanak, Hasan; Macit, Mustafa; Ersahin, Ferda; Isik, Samil[No abstract available]Öğe Experimental and DFT Studies of N-2-Methoxyphenyl-2-oxo-5-nitro-1-benzylidenemethylamine: In Gas Phase and Solvent Media.(Int Union Crystallography, 2009) Tanak, Hasan; Yavuz, Metin; Buyukgungor, Orhan; Ersahin, Ferda; Agar, Erbil[No abstract available]Öğe Synthesis, X-ray Molecular Structure, and Computational Study of (E)-2-[tris(hydroximethyl)methy]aminomethylen-4-methylphenol(Int Union Crystallography, 2009) Tari, Gonca Ozdemir; Isik, Samil; Tanak, Hasan; Ersahin, Ferda; Agar, Erbil[No abstract available]Öğe Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine(Springer, 2009) Tanak, Hasan; Ersahin, Ferda; Koysal, Yavuz; Agar, Erbil; Isik, Samil; Yavuz, MetinThe Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.
