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بیست و نهمین کنفرانس شیمی آلی ایران
Green Synthesis of 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea and Comparison of its experimental and theoretical NMR spectra
نویسندگان :
معصومه جعفری ( دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهرری ) , لیلا حاجی آقابابایی ( دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهرری ) , جمشید نجف پور ( دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهرری ) , اشرف سادات شاه ولایتی ( دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهرری )
کلید واژه ها :
Green Synthesis،1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea،Density Functional Theory،Ionic Liquid
چکیده مقاله :
In this study, to preparation of 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea, phenyl isothiocyanate was added to 2-amino-4,6-dimethyl pyrimidine in the presence of ionic liquid of ethyl pyridinium iodide [EPy]I as a green solvent. The reaction was carried out at temperature 40-50℃ for 12 hours with good yield [1]. Thin layer chromatography was used to product confirmation. The structure was verified via Nuclear Magnetic Resonance (NMR). Theoretical studies were done on synthesized compound. The geometry of the conformers has been optimized (Fig. 1). Calculations were done by Density Functional Theory with B3LYP method and 6-31G (d, p) basis set in the vacuum and in the chloroform. 1H chemical isotropic shielding of compounds was calculated by Gauge Including Atomic Orbitals method at B3LYP/6-31G (d, p) levels of theory. Calculated theoretical 1H chemical shift values in terms of ppm for N-H6, N-H10, C-H19, C-H21, C-H30 were 7.7, 13.3, 9.3, 7.1, 7.5 respectively, and also the experimental values in terms of ppm for N-H6, N-H10, C-H19, C-H21, C-H30 were 7.7, 13.2, 9.2, 7.2, 7.7 respectively. The obtained results showed that the experimental NMR results are is good agreement with the theoretical 1H chemical shifts.
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