Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study?
Dalton Transactions Pub Date: 2014-04-14 DOI: 10.1039/C4DT00464G
Abstract
A DFT investigation into the mechanism for the decomposition of Grubbs 2nd generation pre-catalyst (2) in the presence of methanol, is presented. Gibbs free energy profiles for decomposition of the pre-catalyst (2) via two possible mechanisms were computed. We predict that decomposition following tricyclohexylphosphane dissociation is most favoured compared to direct decomposition of the pre-catalyst (2). However, depending on the reaction conditions, an on-pathway mechanism may be competitive with ruthenium hydride formation.
Recommended Literature
- [1] An analyte-triggered artificial peroxidase system based on dimanganese complex for a versatile enzyme assay? Suji Lee,Min Su HanChem. Commun., 2021,57, 9450-9453 10.1039/D1CC03638F
- [2] An amorphous carbon nitride/NiO/CoN-based composite: a highly efficient nonprecious electrode for supercapacitors and the oxygen evolution reaction? Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui SongNanoscale, 2020,12, 7024-7034 10.1039/D0NR00001A
- [3] An analysis of the WTC fires using CIB correlations and simple modeling JGQuintiere 10.1177/0734904121989670
- [4] An approach to biodegradable star polymeric architectures using disulfide coupling? Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. DavisChem. Commun., 2008, 6582-6584 10.1039/B817037A
- [5] Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores? Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate PaulusPhys. Chem. Chem. Phys., 2021,23, 17521-17529 10.1039/D1CP02534A
- [6] Aggregation-induced chiral symmetry breaking of a naphthalimide–cyanostilbene dyad? Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?grenPhys. Chem. Chem. Phys., 2014,16, 23854-23860 10.1039/C4CP04070H
- [7] An antioxidative galactomannan extracted from Chinese Sesbania cannabina enhances immune activation of macrophage cells? Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang ChengFood Funct., 2020,11, 10635-10644 10.1039/D0FO02131H
- [8] An investigation into the origin of variations in photovoltaic performance using D–D–π–A and D–A–π–A triphenylimidazole dyes with a copper electrolyte? Govind ReddyMol. Syst. Des. Eng., 2021,6, 779-789 10.1039/D1ME00073J
- [9] Aggregation of biologically important peptides and proteins: inhibition or acceleration depending on protein and metal ion concentrations Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz JaremkoRSC Adv., 2020,10, 215-227 10.1039/C9RA09350H
- [10] An integrated system for field analysis of Cd(ii) and Pb(ii) via preconcentration using nano-TiO2/cellulose paper composite and subsequent detection with a portable X-ray fluorescence spectrometer? Xiaofeng LinRSC Adv., 2016,6, 9002-9006 10.1039/C5RA25693C
Journal Name：Dalton Transactions
research_products
-
CAS no.: 89640-58-4
![1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol](https://ossimg.kuujia.com/scimg/1271000/1270529-38-8x500.png)
![N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide](https://ossimg.kuujia.com/scimg/1444500/1444113-98-7x500.png)
![2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid](https://ossimg.kuujia.com/scimg/2138500/2138166-62-6x500.png)
![2-(1H-indol-3-yl)-N-{[6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}acetamide](https://ossimg.kuujia.com/scimg/2034500/2034271-14-0x500.png)