Theoretical study of the effect of the solvent on the electronic properties of pyrimidopyrimidine derivatives

被引：0

作者：

Chieb, Tayeb ^{[1
]}

Ladjarafi, Abdelkader ^{[2
,3
]}

Teyar, Billel ^{[2
,4
]}

Halet, Jean-Francois ^{[5
]}

机构：

[1] Univ Ziane Achour, Fac Nat & Life Sci, Dept Biol, UZAD, Djelfa 17003, Algeria

[2] Univ Ziane Achour, Fac Exact Sci & Comp Sci, Lab Physicochem Mat & Environm, UZAD, Djelfa 17003, Algeria

[3] USTHB, Fac Chem, Lab Thermodynam & Mol Modelling, Algiers 17003, Algeria

[4] Mentouri Bros Univ, Dept Chem, URCHEMS, Constantine 25017, Algeria

[5] Natl Inst Mat Sci NIMS, Lab Innovat Key Mat & Struct LINK, CNRS St Gobain NIMS, IRL 3629, Tsukuba 3050044, Japan

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1227卷

关键词：

Heterocycles; Pyrimidopyrimidine; Quantum calculations; Solvent effect; Tautomeric forms; PYRIMIDO-PYRIMIDINE DERIVATIVES; INDUCED LIPID-PEROXIDATION; BOND ORBITAL ANALYSIS; BIGINELLI REACTION; DIPYRIDAMOLE; INHIBITORS; RA-642; POTENT; THERMOCHEMISTRY; ANTIFUNGAL;

D O I：

10.1016/j.comptc.2023.114219

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum calculations were carried out on some pyrimidopyrimidine tautomeric heterocyclic derivatives both in gas phase and in solution in order to study the influence of the migration of hydrogen on their electronic and structural properties as well to highlight the effect of the solvent on the process of tautomerism. Results indicate that the electronic properties of the studied heterocycles are influenced by the nature of the solvent used. All tautomeric forms are more stable in H2O and DMSO than in CHCl3 and in the gas phase. The predominance of the di-ketone form in gas phase and solution is observed.

引用

页数：9

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