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Iranian Journal of Chemistry and Chemical Engineering، جلد ۳۷، شماره ۵، صفحات ۵۵-۶۵
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عنوان انگلیسی The Crystallographic, Spectroscopic and Theoretical Studies on (E)-2-[((4-fluorophenyl)imino)methyl]-4-nitrophenol and (E)-2-[((3-fluorophenyl)imino)methyl]-4-nitrophenol Compounds
چکیده انگلیسی مقاله In this study, two new salicylideneaniline derivative compounds which are an isomer of each other have been synthesized and characterized by X-Ray Diffraction (XRD) technique, IR spectroscopy, and theoretical method. While (E)-4-(dihydroxyamino)-2-(((4-fluorophenyl)imino) methyl)phenol (1), crystalizes triclinic P-1 space group, (E)-4-(dihydroxyamino)-2-(((3-fluorophenyl)imino)methyl)phenol (2) crystalizes monoclinic P21/c space group. Both of the molecules which adopt (E) configuration with respect to the central C=N bond have strong intermolecular O―H∙∙∙N hydrogen bonds. These O―H∙∙∙N hydrogen bonds create S(6) motifs according to graph set notation. The optimized geometries of the molecules have been calculated by using Density Functional Theory (DFT) with the 6-31G(d,p) basis set. Molecular Electrostatic Potential (MEP) map and Frontier Molecular Orbitals have been made for the optimized geometries. In addition to these studies, the theoretical IR spectra of the compounds, the experimental IR spectra of which have been recorded at 4000-400 cm-1 interval, have also been calculated with same level theory. The experimental and theoretical results were compared to each other.
کلیدواژه‌های انگلیسی مقاله Salicylideneaniline, Isomer, Tautomerism, DFT, IR
نویسندگان مقاله Güneş Demirtaş |
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, TURKEY

Necmi Dege |
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, TURKEY

Erbil Ağar |
Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, TURKEY

Song&uuml Şahin |
Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, TURKEY

نشانی اینترنتی http://www.ijcce.ac.ir/article_35424_c3303d085f5267092ebbf279f2c2a710.pdf
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زبان مقاله منتشر شده en
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