【作者单位】1Department of Chemistry, Taiyuan Normal University, Jinzhong 030619, China;2Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, The School of Chemical and Material Science, Shanxi Normal University, Taiyuan 030600, China
【年份】2022
【卷号】Vol.803
【页码】139803
【ISSN】0009-2614
【关键词】Ruthenium–Catalyzed Hydrogenation C–H Activation Frontier Molecular Orbital
【摘要】 The mechanisms of ruthenium-catalyzed hydrogenation of benzonitriles have been studied using DFT methods. Theory shows that two steps are required to get the final product benzylamine. The energetic analysis demonstrates that the whole reaction proce...
