STUDIES OF GLOBAL DESCRIPTORS AND REACTIVITY OF CYANURIC ACID SEMICARBAZONE USING DFT

Abstract

The DFT/B3LYP quantum chemical method was used to model the structure of 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene) hydrazine-carboxyamide. The spatial and electronic structure of the molecule was determined using various methods and basis sets. It has been shown that the stability of these compounds is primarily due to the presence of strong intramolecular hydrogen bonds (IHBs) forming six-membered rings and molecular isomerism suggesting the formation of IHBs.