The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis

被引：76
作者：
Poater, Albert [1 ,2 ]
Pump, Eva [3 ,4 ]
Vummaleti, Sai Vikrama Chaitanya [4 ]
Cavallo, Luigi [4 ,5 ]
机构：
[1] Univ Girona, Inst Quim Computac & Catalisi, Girona 17071, Catalonia, Spain
[2] Univ Girona, Dept Quim, Girona 17071, Catalonia, Spain
[3] Graz Univ Technol, Inst Chem & Technol Mat, A-8010 Graz, Austria
[4] King Abdullah Univ Sci & Technol, Phys Sci & Engn Div, Kaust Catalysis Ctr, Thuwal 239556900, Saudi Arabia
[5] Univ Salerno, Dipartimento Chim & Biol, I-84084 Fisciano, SA, Italy
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2014年 / 10卷 / 10期
关键词：
TRANSITION-METAL-COMPLEXES; LIGAND SUBSTITUTION ENERGIES; RUTHENIUM CARBENE COMPLEXES; BOND ACTIVATION; DFT METHODS; ESI-MS; GRUBBS; INSIGHTS; ACCURACY; DECOMPOSITION;
D O I：
10.1021/ct5003863
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented; MO6/TZVP//BP86/SVP (PCM, P = 1354 atm).
引用
收藏
页码：4442 / 4448
页数：7
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