The driving force role of ruthenacyclobutanes
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1622-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1622-x | ||
| 245 | 0 | 4 | |a The driving force role of ruthenacyclobutanes |h [Elektronische Daten] |c [Sai Vummaleti, Luigi Cavallo, Albert Poater] |
| 520 | 3 | |a DFT calculations have been used to determine the thermodynamic and kinetic preference for ruthenacyclobutanes resulting from the experimentally proposed interconversion pathways (olefin and alkylidene rotations) through the investigation of cross-metathesis reaction mechanism for neutral Grubbs catalyst, RuCl2(=CHEt)NHC (A), with ethylene and 1-butene as the substrates. Our results show that although the proposed interconversions are feasible due to the predicted low energy barriers (2-6kcal/mol), the formation of ruthenacyclobutane is kinetically favored over the competitive reactions involving alkylidene rotations. In comparison with catalyst A, the reaction energy profile for cationic Piers catalyst [RuCl2(=CHPCy3)NHC+] (B) is more endothermic in nature with both ethylene and 1-butene substrates. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Olefin metathesis |2 nationallicence | |
| 690 | 7 | |a Metallacycle |2 nationallicence | |
| 690 | 7 | |a Ruthenium |2 nationallicence | |
| 690 | 7 | |a Ruthenacyclobutane |2 nationallicence | |
| 690 | 7 | |a DFT calculations |2 nationallicence | |
| 690 | 7 | |a SIMes : 1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolin-2-ylidene |2 nationallicence | |
| 690 | 7 | |a DMDAM : Dimethyl diallyl malonate |2 nationallicence | |
| 700 | 1 | |a Vummaleti |D Sai |u Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology, 23955-6900, Thuwal, Saudi Arabia |4 aut | |
| 700 | 1 | |a Cavallo |D Luigi |u Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology, 23955-6900, Thuwal, Saudi Arabia |4 aut | |
| 700 | 1 | |a Poater |D Albert |u Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-6 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1622-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1622-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vummaleti |D Sai |u Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology, 23955-6900, Thuwal, Saudi Arabia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cavallo |D Luigi |u Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology, 23955-6900, Thuwal, Saudi Arabia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Poater |D Albert |u Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-6 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||