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| 甲醇羰基化制乙酸反应催化剂的分子设计 | |
| 引用本文： | 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. |
| 作者姓名： | 王丽琼 吉文欣 孙琳 |
| 作者单位： | 1. 宁夏大学 宁夏能源化工重点实验室,甘肃银川,750021 2. 上海交通大学化学化工学院,上海,200240 3. 宁夏大学 化学化工学院,甘肃银川,750021 |
| 摘 要： | 采用HF从头算,有效核势能近似(ECP)方法,在LANL2DZ赝势基组水平下,研究了铑配合物系列催化剂,以及其同系物、同分异构体的几何结构和能量;同时,利用AIM2000电子密度拓扑软件,对每种配合物的中心Rh原子电子密度和主要原子间键鞍点电子密度的Laplacian量▽2ρ(r)进行了分析比较.研究结果表明,邻-乙酸-吡啶铑阳离子催化剂的Rh-O间共价作用最弱,并且由于其具有的不对称螯合物结构,使得Rh-O键易于断开,对于催化反应的决速步骤来说,该催化剂是最有利于降低活化能的. |
| 关 键 词： | HF 铑 催化剂 |
Molecular Designing of the Catalyst for Carbonylation of Methanol to Acetic Acid |
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| Wang Liqiong,Ji Wenxing,Sun Lin.Molecular Designing of the Catalyst for Carbonylation of Methanol to Acetic Acid[J].Journal of Xinyang Teachers College(Natural Science Edition),2014(3):394-397. | |
| Authors: | Wang Liqiong Ji Wenxing Sun Lin |
| Institution: | Wang Liqiong;Ji Wenxing;Sun Lin;Key Laboratory of Energy Source and Chemical Engineering,Ningxia University;School of Chemistry and Chemical Engineering,Shanghai Jiaotong University;College of Chemisrey and Chemical Engineering,Ningxia University; |
| 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. |
| Keywords: | HF Rh catalyst |
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