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
Yükleniyor...
Tarih
2017-02-07
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ScienceDirect
Erişim Hakkı
info:eu-repo/semantics/openAccess
Attribution-NonCommercial-ShareAlike 3.0 United States
Attribution-NonCommercial-ShareAlike 3.0 United States
Özet
5-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.
Açıklama
Anahtar Kelimeler
Pyrimidine, Electrochemistry, Theoretical Calculation, Antioxidant Capacity, DFT
Kaynak
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
1136
Sayı
Künye
Ergan, E., Akbaş, E., Levent, A., Şahin, E., Konuş, M., Seferoğlu, N. (2017). 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. Journal of Molecular Structure, 1136, pp. 231-243. https://doi.org/10.1016/j.molstruc.2017.02.001.
