Method for predicting reaction product of amination of alkyne amide and isoxazole catalyzed by gold chloride

• Main Authors: ZHANG WENQING, SUN QING, CHEN JIAJIE, ZOU XIUYUAN
• Format: Patent
• Language: Chinese; English
• Published: 23.06.2023
• Subjects: INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

The invention discloses a method for predicting an amination reaction product of gold chloride catalyzed alkyne amide and isoxazole, the amination reaction of gold chloride catalyzed alkyne amide and isoxazole is selected as a research object, and on the basis of a density functional theory, a group is specifically selected on an M06 functional level to carry out structure optimization and vibration analysis on the amination reaction of isoxazole and alkyne amide. The density functional theory method is used for analyzing electronic structures, bonding and reactivity of key intermediates and transition states in the amination reaction process, all transition state and intermediate structures in the reaction process are found out step by step, the structures and properties of the transition states and the intermediates are analyzed, the reaction mechanism is explored to predict reaction products, and a theoretical basis is provided for experimental substitution of Pt (II) catalysts. Theoretical information is