پديد آورنده :
محمودي، امير
عنوان :
سنتز مشتقات تيواوره با استفاده از محلول اتكتيك كولين كلرايد- اوره و مطالعه DFT مكانيسم واكنش هيدروليز دي سيان در حضور استالدئيد به عنوان كاتاليست آلي
مقطع تحصيلي :
كارشناسي ارشد
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي
صفحه شمار :
هشت، 86ص.: مصور، جدول، نمودار
يادداشت :
ص.ع. به فارسي و انگليسي
استاد مشاور :
غلامحسين محمدنژاد
توصيفگر ها :
تيواوره , متقارن و نامتقارن , محلول اتكتيك , هيدروليز نيتريل ها , محاسبه نظري
استاد داور :
عبدالرضا حاجي پور، عبدالحسين دباغ
تاريخ ورود اطلاعات :
1396/06/25
چكيده انگليسي :
أ Abstract With respect to experimental part of this thesis tow substituted symetric and asymetric and three substituted thiourea derivetive were synthesized while a one pot threecomponent reaction in the presence of choline chloride urea eutectic solvent as a catalystand in water media as a solvent was carried out The purified drivetive were synthesised inthe optimize amounts of catalyst temoerature and reaction time After purification ofcompound in order to identify the strructuer some characterization method such as FT IR 1H NMR 13C NMR GC MS and melthing point were applied Of the two sort ofamine aliphatic and aromatic the yield of reaction using aliphatic one is muse moregreater than aromatic amine Forthermore synthesis of an special thiourea by anotherfunctinoal group contaning NH2 such as amino acids amides and etc was object of ourresearch the results showed that thos reactions had no chance to happen under adjustedreaction conditions Regarding theoritical studies the nitrile hydrolysis reaction mechanis was studied in thepresence of acetaldehyd as an organocatalyst On that basis five posible routes weredesigned Afterward compound s energy and frequensy in each pathway were calculatedthrough the Gaussian 09 software Finelly the desired routes were compared to one anotherto determine the appropriate rouat in terms of having lower barrier energy and Gibbs freeenergy In order optinize the structuer and calculate the frequency at each route by the b97xd method and 6 311 g 2d 2p basis set was applid Since the high level accuracyin calculation of transition state is required the QST3 technique was used in thecomputation Keywords thiourea symmetric asymmetric eutectic solvent nitrile hydrolysis theoretical study
استاد مشاور :
غلامحسين محمدنژاد
استاد داور :
عبدالرضا حاجي پور، عبدالحسين دباغ
