原子与分子物理学报2026，Vol.43Issue(6)：27-35,9.DOI:10.19855/j.1000-0364.2026.061004
氰胺类化合物平衡转化的理论研究
Theoretical study of the equilibrium transformations of cyanamide compounds
摘要
Abstract
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.关键词
氰胺/密度泛函理论/前线分子轨道/片段轨道Key words
Cyanamide/Density functional theory/Frontier molecular orbitals/Fragment orbit分类
数理科学引用本文复制引用
赵宇培,刘泽鹏,彭志强,董铁男,朱玉俊,王鹏..氰胺类化合物平衡转化的理论研究[J].原子与分子物理学报,2026,43(6):27-35,9.基金项目
江苏省自然科学基金(BK20231239) （BK20231239）
江苏省研究生科研与实践创新计划(SJCX25_1669) （SJCX25_1669）
安徽医科大学临床医学院校级重点科研项目(2023XJ012) （2023XJ012）
