SYNTHESIS, STRUCTURE, TAUTOMERISM AND INVESTIGATION OF SOME QUANTUM CHEMICAL PARAMETERS OF COMPOUND 2-(4,6-DIOXO-1,3,5-TRIAZINAN-2-YLIDENE)HYDRAZINECARBOXYAMIDE

Аннотация

This article describes the synthesis and tautomerism of 2- (4,6-dioxo-1,3,5-triazinan-2-ylidene) hydrazinecarboxyamide. The synthesized compound was investigated using elemental analysis methods, and quantum chemical calculations performed in ChemCraft 1.8 and Gaussian programs. Composite methods of the Gaussian family (G4) and density functional theory (DFT) methods (BLYP / 6-311 + G (d, p)) were used. The data obtained indicate that the BLYP / 6-311 + G (d, p) well suited for describing such systems in order to save 66 machine resources. Based on the calculated resistance series, it was established that the main form is diketoenolform.

Темы

Идентификаторы

DOI

10.31618/esu.2413-9335.2020.5.76.930

Цитирования и источники