信阳师范学院学报（自然科学版）Issue(3)：394-397,4.DOI:10.3969/j.issn.1003-0972.2014.03.022
甲醇羰基化制乙酸反应催化剂的分子设计
Molecular Designing of the Catalyst for Carbonylation of Methanol to Acetic Acid
摘要
Abstract
Pyridine carbonylic acid Rh catalyst ( [ MRh( CO) 2 ] +, M:pyridine carbonylic acid complexes ) and its homolog, isomer were studied by using the ab initio method with the effective core potential ( ECP) approximation in HF/LANL2DZ level.From the view of topological analysis of the electronic density , electronic density and Laplacian of all catalysts’ critical points were studied.The results indicated that the center metal (Rh) of [MRh(CO)2] +catalyst and its homolog and isomer haven ’ t more effective charge when they employed asymmetric chelate ligand .The o-acetic acid-pyridine-Rh catalyst has the lowest reaction energy barrier and the weakest Rh-O covalence orbitals interreaction which tends to break .关键词
HF/铑/催化剂Key words
HF/Rh/catalyst分类
化学化工引用本文复制引用
王丽琼,吉文欣,孙琳..甲醇羰基化制乙酸反应催化剂的分子设计[J].信阳师范学院学报（自然科学版）,2014,(3):394-397,4.基金项目
宁夏自然科学基金项目 （）
