Ab initio study of the reaction path of the reaction HNCO+CN

• 作 者: ZHANG Xinzhuang ZHEN Zhen LIU
• 机 构: TechnicalInstituteofPhysicsandChemistryofChineseAcademyofSciences
• 出 处: 中国科学：化学英文版
• 发表日期: 2005年4期
• 关键词: isocyanic acid RADICAL reaction ab INITIO method intermediate. isocyanic acid

We report ab initio UMP2 calculations of the reaction of CN with HNCO using 6-311G(d,p) basis sets.The obtained results show that the reaction has two product channels: HNCO+CN→HCN+NCO (1) and HNCO+CN→HNCN+CO (2).Channel (1) is a hydrogen abstraction reac