caa a22 4500 605487812 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00214-015-1629-3 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1629-3 The addition reactions between N-heterocyclic carbenes and fullerenes (C60 and C70): a density functional study [Elektronische Daten] [Ming-Chung Li, Ming-Der Su] 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. Springer-Verlag Berlin Heidelberg, 2015 Cycloaddition nationallicence N-heterocyclic carbene nationallicence Fullerenes nationallicence Density functional study nationallicence Lewis nationallicence Acid and base nationallicence Li Ming-Chung Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan aut Su Ming-Der Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-9 1432-881X 134:3<1 2015 134 214 https://doi.org/10.1007/s00214-015-1629-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1629-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Ming-Chung Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan aut NATIONALLICENCE 700 1- Su Ming-Der Department of Applied Chemistry, National Chiayi University, 60004, Chiayi, Taiwan aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-9 1432-881X 134:3<1 2015 134 214