原子与分子物理学报2017，Vol.34Issue(3)：408-412,5.DOI:10.3969/j.issn.1000-0364.2017.03.006
反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 trans-Rh(I)-complex
摘要
Abstract
Using the B3LYP method of density functional theory,The carbonylation of methanol to acetic acid catalyzed by trans-Rh(I)-complex has been characterized in detail, while the geometries for all stationary points are completely optimized at the 6-311+G(2d,p) and SDD basis sets.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, and the change of turnover frequency with temperature was calculated by the AUTOF program.关键词
甲醇羰基化/反式铑碘络合物/乙酸/密度泛函理论/转化频率Key words
Methanol carbonylation/Trans-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..反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(3):408-412,5.基金项目
甘肃省高等学校科研项目(2014A-138) （2014A-138）
兰州资源环境职业技术学院校内课题(Z2013-03) （Z2013-03）
