Mechanism of the sequential activation of two C-H bonds of a NHC N -methyl group on a triruthenium carbonyl cluster
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1729-0 |2 doi |
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| 245 | 0 | 0 | |a Mechanism of the sequential activation of two C-H bonds of a NHC N -methyl group on a triruthenium carbonyl cluster |h [Elektronische Daten] |c [Jing Yan, Zhe Han, Dongju Zhang, Chengbu Liu] |
| 520 | 3 | |a Recent experimental studies on metal complexes of N-heterocyclic carbenes (NHCs) showed a few examples of the unique sequential activation of two C-H bonds of NHC N-methyl group on triruthenium carbonyl clusters. However, the corresponding theoretical calculations showed that the reactions are highly endergonic (>40kcal/mol) and involve very high barriers (up to ~80kcal/mol), failing to rationalize the experimental observations that the reactions were carried out under mild conditions (<100°C). The present work re-examines a representative example of the sequential activation of the two C-H bonds with the aid of density functional theory calculations. From the present results, the reaction is predicted to be endergonic by only 14.7kcal/mol with an overall barrier of 35.1kcal/mol, which is in good agreement with the experimental observations that the reaction smoothly proceeds under thermal reaction conditions and that the reversed transformation from the product to reactant occurs when carbon monoxide was gently bubbled into the reaction system at room temperature. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a N -heterocyclic carbenes |2 nationallicence | |
| 690 | 7 | |a Triruthenium carbonyl clusters |2 nationallicence | |
| 690 | 7 | |a C-H bond activation |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 700 | 1 | |a Yan |D Jing |u Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, 250100, Jinan, People's Republic of China |4 aut | |
| 700 | 1 | |a Han |D Zhe |u New Materials Institute of Shandong Academy of Sciences, 250014, Jinan, People's Republic of China |4 aut | |
| 700 | 1 | |a Zhang |D Dongju |u Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, 250100, Jinan, People's Republic of China |4 aut | |
| 700 | 1 | |a Liu |D Chengbu |u Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, 250100, Jinan, People's Republic of China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-7 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1729-0 |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/s00214-015-1729-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yan |D Jing |u Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, 250100, Jinan, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Han |D Zhe |u New Materials Institute of Shandong Academy of Sciences, 250014, Jinan, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Dongju |u Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, 250100, Jinan, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Chengbu |u Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, 250100, Jinan, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-7 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | ||