原子与分子物理学报2017，Vol.34Issue(2)：213-218,6.DOI:103969/j.issn.1000-0364.2017.04.013
顺式羰基铑碘络合物催化甲醇制乙酸反应的动力学研究
Kinetic study for the reaction of carbonylation of methanol to acetic acid catalyzed by cis-Rh(I)-complex
摘要
Abstract
The carbonylation of methanol to acetic acid catalyzed by cis-Rh(I)-complex has been investigated by using the B3LYP level of density functional theory, with the relativistic effective core potential (RECP) of basis sets (SDD) for Rh and I and the 6-311+G(2d,p) basis set for C, H and O.The geometries for reactants, the transition states and the products are completely optimized.All the transition states are verified by the vibrational analysis and the internal reaction coordinate (IRC) calculations.The energetic span model coined by Kozuch was applied in this cycle to obtain some kinetic information.Turnover frequency (TOF) determining transition state (TDTS) and the TOF determining intermediate (TDI) were confirmed, and the TOF along with changing in temperatures were calculated by the AUTOF program.关键词
甲醇羰基化/铑碘络合物/乙酸/密度泛函理论/转化频率Key words
Methanol carbonylation/Rh(I)-complex/Acetic acid/Density functional theory/Turnover frequency分类
化学化工引用本文复制引用
冷艳丽,张建辉,刘婧,慕红梅,成莉燕,王永成..顺式羰基铑碘络合物催化甲醇制乙酸反应的动力学研究[J].原子与分子物理学报,2017,34(2):213-218,6.基金项目
甘肃省高等学校科研项目(2014A-138) （2014A-138）
