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

页码：4442 / 4448

页数：7

共 76 条

[1] Ruthenium-catalyzed olefin metathesis: A quantum molecular dynamics study [J].