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Öğe Synthesis, theoretical calculation, electrochemistry and total antioxidant capacity of 5-benzoyl-6-phenyl-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine and derivatives(ScienceDirect, 2017-02-07) Ergan, Erdem; Akbaş, Esvet; Levent, Abdulkadir; Şahin, Ertan; Konuş, Metin; Seferoğlu, Nurgül5-Benzoyl-6-phenyl-4-(4-mehtoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine (1) have been pre-paredviaBiginelli cyclocondensation reaction in acetic acid under reflux condition in good yield. Thestructure of1was determined by using spectroscopic techniques like1H/13C NMR and elemental ana-lyses. And also their molecular characterizations of compounds were analyzed by X-ray crystal analysis. Aseries of novel pyrimidine derivatives were obtained by reaction compound1with various reactive. Allsynthesized pyrimidine derivatives and related keto and enol tautomeric forms have been optimizedgeometrically with DFT in Gaussian at the B3LYP/6-31þG (d, p) level in order to obtain informationabout the 3D geometries and electronic structures. The results showed that the keto tautomer is morestable than enol tautomer. However, the non-linear optical (NLO) properties were evaluated theoreti-cally. The electrochemical properties of the novel compounds were investigated by CV and DPV. Inaddition, the total antioxidant capacities of all new synthesized compounds were measured in vitro byABTS assay.Öğe Synthesis of some novel pyrimidine derivatives and investigation of their electrochemical behavior(Wiley-Blackwell, 2010-12-20) Akbaş, Esvet; Levent, Abdulkadir; Gümüş, Selçuk; Sümer, Mehmet Rauf; Akyazı, İnci2-Iminopyrimidines (1a-e) and 2-thioxopyrimidine (2) were synthesized using the Biginelli three component cyclocondensation reaction of an appropriate β-diketone, arylaldehyde, and guanidine (for 1a-e) or thiourea (for 2). The electrochemical properties of the novel systems were investigated by CV and DPV. Moreover, B3LYP/6-31G(d,p) method was applied to the present structures in order to gather some structural and physicochemical data
