The addition reactions between N-heterocyclic carbenes and fullerenes (C60 and C70): a density functional study
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1629-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1629-3 | ||
| 245 | 0 | 4 | |a The addition reactions between N-heterocyclic carbenes and fullerenes (C60 and C70): a density functional study |h [Elektronische Daten] |c [Ming-Chung Li, Ming-Der Su] |
| 520 | 3 | |a The potential energy surfaces for the addition reactions of N-heterocyclic carbene with C60 and C70 are characterized in detail, using density functional theory (M06-2X). These theoretical investigations strongly suggest that the one-point attack in formation of the single-bonded adduct is the most favorable reaction pathway at room temperature, rather than the production of the cycloadduct with a three-membered ring, from both kinetic and thermodynamic viewpoints. Also, this theoretical work indicates that the dispersion interactions cannot make the contributions to determine the regioselective formations for these NHC-fullerene Lewis acid-base adducts. These theoretical conclusions are consistent with the available experimental observations. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Cycloaddition |2 nationallicence | |
| 690 | 7 | |a N-heterocyclic carbene |2 nationallicence | |
| 690 | 7 | |a Fullerenes |2 nationallicence | |
| 690 | 7 | |a Density functional study |2 nationallicence | |
| 690 | 7 | |a Lewis |2 nationallicence | |
| 690 | 7 | |a Acid and base |2 nationallicence | |
| 700 | 1 | |a Li |D Ming-Chung |u Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan |4 aut | |
| 700 | 1 | |a Su |D Ming-Der |u Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-9 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1629-3 |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/s00214-015-1629-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Ming-Chung |u Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Su |D Ming-Der |u Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-9 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||