Structural study of a new copper complex using experimental method and quantum calculations and its application in the synthesis of pyranopyrimidines as catalyst

Subject Areas :

sadegh allameh ^{1 *} , Raheleh Omidinia ² , S. Ali Beyramabadi ³ , Ali Morsali ⁴ , Mehdi pordel ⁵

1 - Department of Chemistry, Faculty of Science, Islamic Azad University, Mashhad, Iran
2 - Department of chemistry, Faculty of science, Islamic azad university, Mashhad, Iran
3 - Department of Chemistry, Faculty of science, Islamic azad University, mashhad branch, mashhad, iran
4 - Department of chemistry, Faculty of science, Islamic azad university, Mashhad, Iran
5 - Department of chemistry, Faculty of science, Islamic azad university, Mashhad, Iran

Received: 2022-01-03 Accepted : 2022-02-14 Published : 2022-02-20

Keywords: DFT, Keywords: Piranopirimidine, Barbituric acid, Copper complex, M06-2X,

Abstract :

Abstract Piranopirimidine deivatives have the structure like uracil and Some of them have biological and medicinal activities. In this research for the first time, a simple, efficient and environmentally friendly method for the synthesis of a number of pyrano[2,3-d]pyrimidines using a new copper(II) complex based on vitamin B6-derived Schiff base Has been reported. A number of methods reported for the synthesis of these compounds have many disadvantages such as long reaction time, low yield and drastic reaction conditions. This three-component synthesis includes condensation of barbituric acid, malononitrile, and aromatic aldehydes. The Schiff base that used as ligand to prepare the catalyst in this reaction has four differrent tautomers, and quantum calculations showed that the OHOH tautomer in the methanol solvent was more stable tha the others and the copper complex is based on this tautomer.