氰胺类化合物平衡转化的理论研究OA

Cyanamide compounds are widely utilized in the synthesis of chemical intermediates,encompassing nitrogen-containing heterocyclic rings,and in the synthesis of active compounds and fine chemicals in the phar-maceutical and agrochemical sectors.Among these compounds,cyanamide,dicyanamide and melamine hold particular promise for future applications within the cyanamide family.In this paper,the feasibility of converting cyanamide was investigated through theoretical calculations,and the microscopic physicochemical properties and the possible pathways of the interconversion of these three kinds of cyanamide were studied by density functional theory.The chemically active sites of the cyanamide molecules were judged by the frontline molecular orbital the-ory and the related study of electrostatic potential.The reaction thermodynamics and equilibrium transformation mechanism of simple monocyanamide are explored at the computational level of B3LYP/6-311G(d,p).The chemical properties of the three cyanamide molecules were introduced by density functional theory approach,which is expected to provide theoretical reference for the subsequent synthesis of high value-added compounds of cyanamide class.