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بیست و نهمین کنفرانس شیمی آلی ایران
Synthesis of 1-(benzothiazole-2-yl)-3-phenylthiourea under the ionic liquid condition: Theoretical and experimental approach on NMR spectra
نویسندگان :
الهه سادات موسوی خرد ( 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 شاهولایتی ( دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهرری ) , شیوا دهقان آبکنار ( دانشگاه آزاد اسلامی واحد سوادکوه )
کلید واژه ها :
Green synthesis،1-(benzothiazole-2-yl)-3-phenylthiourea،Ionic liquid،Density Functional Theory
چکیده مقاله :
The compound 1-(benzothiazole-2-yl)-3-phenylthiourea has been successfully synthesized under Ethyl Pyridinium iodide [EPy] as a green media1. The substance was analyzed using Thin Layer Chromatography (TLC), Nuclear Magnetic Resonance (NMR) spectroscopy, and Density Functional Theory (DFT) calculations. The synthesis of 1-(benzothiazole-2-yl)-3-phenylthiourea involves a stepwise reaction between 2-amino benzo thiazole and phenyl isothiocyanate in Ethyl Pyridinium iodide [EPy] as a green solvent (Scheme 1). The best yielding was obtained at 40℃ for 12 hours. Scheme 1: Reaction of 2-amino benzothiazole with phenyl isothiocyanate The energetics, geometry, and electronic structure of the synthesized compound are explored through DFT calculations at the B3LYP/6-31G(d,p) level of theory. Chemical shielding calculations were performed using the GIAO method at B3LYP/6-31G(d,p) level of theory. Theoretical NMR spectra were obtained and compared with experimental NMR. The results showed that the experimental NMR spectrum is in good agreement with the theoretical data.
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