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RESEARCH PRODUCT

ChemInform Abstract: Electrochemical Synthesis of 2-Arylimino-4,5-di(2-furyl)-1,3-dioxoles and (E)-1,2-Di(2-furyl)vinylene Bis(N-arylchloroformimidates). HF and B3LYP Computational Study of the Topomerization Mechanism of Aryliminodioxoles.

Carmen Ramírez De ArellanoPeter G. JonesRaquel AndreuAndrés ZapataJesus GalvezAntonio Guirado

subject

Molecular geometryChemistryComputational chemistryMoleculeDensity functional theoryGeneral MedicineElectrochemistryMedicinal chemistry

description

Abstract Cathodic reductions of 2,2′-furils in the presence of N-arylcarbonimidoyl dichlorides lead to 2-arylimino-4,5-di(2-furyl)-1,3-dioxoles in high yields, along with minor amounts of (E)-1,2-di(2-furyl)vinylene bis(N-arylchloroformimidates). HF and B3LYP density functional theory methods have been applied to the determination of molecular geometries and to study the topomerization mechanism of aryliminodioxoles. The molecular structure of (E)-1,2-di(2-furyl)vinylene bis[N-(2-chloro-4-methylphenyl)chloroformimidate] has been determined by X-ray crystallography and compared with the calculated structure.

yearjournalcountryeditionlanguage
2009-09-01ChemInform
https://doi.org/10.1002/chin.200935127