Art

J-GLOBAL ID：201902248254274260   Reference number：19A1074598

Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation

DFT計算から定義された鉄錯体により触媒されるアルケン水素化の機構の探索【JST・京大機械翻訳】

Author (5)： Guo Cai-Hong (Key Laboratory of Magnetic Molecules, Magnetic Information Materials Ministry of Education, The School of Chemical and Material Science, Shanxi Normal University, Linfen, China) ,  Yang Dandan (Key Laboratory of Magnetic Molecules, Magnetic Information Materials Ministry of Education, The School of Chemical and Material Science, Shanxi Normal University, Linfen, China) ,  Liu Xiaoyan (Key Laboratory of Magnetic Molecules, Magnetic Information Materials Ministry of Education, The School of Chemical and Material Science, Shanxi Normal University, Linfen, China) ,  Zhang Xiang (Key Laboratory of Magnetic Molecules, Magnetic Information Materials Ministry of Education, The School of Chemical and Material Science, Shanxi Normal University, Linfen, China) ,  Jiao Haijun (Leibniz-Institut fuer Katalyse e.V. an der Universitaet Rostock, Rostock, Germany)
Material： Journal of Molecular Modeling
Volume： 25  Issue： 3  Page： 1-11  Publication year： 2019 
JST Material Number： W4628A  ISSN： 1610-2940  Document type： Article
Article type： 原著論文  Country of issue： Germany, Federal Republic of (DEU)  Language： ENGLISH (EN)

Abstract/Point： UB3LYP computation including d...

Register(free) or Log In to access     To see more with JDream III (charged).   {{ this.onShowAbsJLink("http://jdream3.com/lp/jglobal/index.html?docNo=19A1074598&from=J-GLOBAL&jstjournalNo=W4628A") }}

Thesaurus term： *iron complex ,  *catalyst ,  cleavage reaction ,  *density functional method ,  solvation ,  singlet ,  *hydrogenation ,  *iron ,  chelate compound ,  diimide ,  transition state ,  *alkene ,  *complex(compound) ,  alkylbenzene

Author keywords (5)： Alkene hydrogenation ,  Fe complexes ,  DFT ,  Mechanism ,  Homogeneous catalysis

JST classification (1)： Enzyme in general  (EB09010D)

Substance index (2)： 1-Butene ,  Toluene

Terms in the title (7)： DFT計算 ,  定義 ,  鉄錯体 ,  触媒 ,  アルケン ,  水素化 ,  探索