5 years ago

Trapping CO2 by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study

Trapping CO2 by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study
M. Merced Montero-Campillo, Ibon Alkorta, José Elguero
Carbon dioxide can form compounds with nitrogen heterocyclic carbenes (NHCs) based on azoles through noncovalent interactions or by covalent bonding. A narrow dependence on the carbene structure has been observed for the preference for one or the other type of bonding, as revealed by a series of physicochemical descriptors. In our survey, a set of NHCs based on the azole family (three classical, three abnormal, and one remote) was shown to bind CO2 at the accurate G4MP2 computational level. In most cases, exothermic reaction profiles towards the covalently bound form were found, which reached stabilization enthalpies of up to −77 kJ mol−1 for the remote carbene case. Both noncovalent and covalent minima and the corresponding transition state that connects them have been identified as stationary points along the reaction coordinate. It′s a trap! The formation of covalent bonds or noncovalent interactions between carbon dioxide and nitrogen heterocyclic carbenes (NHCs) of the azole family (see figure) has been explored theoretically at the accurate G4MP2 computational level. The stability of the covalent bond formed was found to depend on the structure of the carbine.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/chem.201701444

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