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   synthesis, characterization, and dft calculation of some new pyrimidine derivatives and theoretical studies on the corrosion inhibition performance  
   
نویسنده adem ruzgar ,cagla akbas ,ertan sahin ,esvet akbas
منبع iranian journal of chemistry and chemical engineering - 2022 - دوره : 41 - شماره : 5 - صفحه:1643 -1656
چکیده    In this study, 5-benzoyl-6-phenyl-4- (4- (trifluoromethoxy) phenyl) - 1,2,3,4-tetrahydroxypyrimidine (1); 5-benzoyl-6-phenyl-4- (4- (trifluoromethoxy) phenyl) -1,2,3,4-tetrahydrothioxypyrimidine (2) and 5-benzoyl-6-phenyl-4- (3,5-dimethoxy) phenyl) -1,2,3,4-tetrahydrothioxypyrimidine (3) compounds were prepared via biginelli condensation reaction usingmetal-organic framework (mil-101) as an active catalyst. it was established to be an active heterogeneous catalyst for a three-component biginelli condensation reaction with good yields (75-80 %).moreover, the catalyst could easily be recovered and recycled without any significant loss of its catalytic activity. also the compounds 5-benzoyl-6-phenyl-3-acetyl-4-(4-hydroxyphenyl)-1,2,3,4-tetrahydrothioxypyrimidine (4) and 5-benzoyl-6-phenyl-3-acetyl-4-(4-trifluoromethoxy)phenyl)-1,2,3,4-tetrahydrothioxypyrimidine (5) were obtained acetylation reaction. the structures were characterized on the basis of 1 h-nmr, 13 c-nmr, ft-ir, and elemental analysis. and also molecular characterizations of compound 4 were analyzed by x-ray crystal analysis. in addition,the corrosion inhibition activity of synthesized compounds was examined with theoretical calculation using dft method at the level of b3lyp / 6-31g (d, p).
کلیدواژه tetrahydropyrimidines; biginelli; x-ray crystal analysis; dft
آدرس university of van yuzuncu yil, faculty of science, department of chemistry, turkey, university of inonu, faculty of pharmacy, turkey, ataturk university, department of chemistry, turkey, university of van yuzuncu yil, faculty of science, department of chemistry, turkey
پست الکترونیکی esvakbas@hotmail.com
 
     
   
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