SYNTHESIS, CHARACTERIZATION AND THEORETICAL CALCULATION OF 4-(((1H-IMIDAZOL-2-YL)METHYLENE)AMINO)PHENOL
نویسندگان
چکیده
In this study, the Schiff base 4-(((1H-imidazol-2-yl)methylene)amino)phenol (3) has been synthesized and structure of compound was characterized by elemental analysis, FTIR, 1H NMR, 13C NMR UV-Vis spectroscopic techniques. Correlation theoretical experimental spectroscopy data examined. The acidity constant calculated using PM6 method in MOPAC2012 program at gas liquid phases 25 °C. Basically calculations, it DFT Gaussian09 B3LYP/6-311+g(d,p) levels. After deciding stable conformation molecule, HOMO, LUMO, MEP SAS theory were B3LYP / 6-311+g(d, p) level. low HOMO-LUMO values resulting indicate that reaction activity will be easier can easily bind to metal atoms or a receptor future studies.
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ژورنال
عنوان ژورنال: Eskis?ehir teknik u?niversitesi bilim ve teknoloji dergisi b- teorik bilimler
سال: 2022
ISSN: ['2667-419X']
DOI: https://doi.org/10.20290/estubtdb.982660