DFT Studies on Hydrogen Overfall Mechanism for Catalyzed Hydroisomerization of Pentane  

作　　者：AI Chun-Zhi SUN Ren-An WANG Chang-Sheng 

机构地区：[1]College of Chemistry and Chemical Engineering,Liaoning Normal University, Dalian 116029, China [2]Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116021, China

出　　处：《Chinese Journal of Structural Chemistry》2007年第2期239-247,共9页结构化学（英文）

基　　金：Supported by the Foundation of Education Committee of Liaoning Province (No. 990321076)

摘　　要：The mechanism and related reaction paths in the hydroisomerization of n-pentane were studied by DFT calculations at the B3LYP/6-311＋＋G^＊＊ level. Two possible transition states were theoretically predicted and verified by the vibration frequency analysis as well as the calculations of intrinsic reaction coordinates （IRC）. Furthermore, the related reaction barriers were evaluated by single point energy at the MP2/6-311＋＋G^＊＊ level with zero point vibration correction of DFT method. Thus, it is concluded that the isomerization might go through two pathways.The mechanism and related reaction paths in the hydroisomerization of n-pentane were studied by DFT calculations at the B3LYP/6-311＋＋G^＊＊ level. Two possible transition states were theoretically predicted and verified by the vibration frequency analysis as well as the calculations of intrinsic reaction coordinates （IRC）. Furthermore, the related reaction barriers were evaluated by single point energy at the MP2/6-311＋＋G^＊＊ level with zero point vibration correction of DFT method. Thus, it is concluded that the isomerization might go through two pathways.

关 键 词：catalyzed isomerization of n-pentane hydrogen overfall mechanism i-pentane DFT 

分 类 号：O623.11[理学—有机化学]