Assessment of Stereoelectronic Factors That Influence the CO2 Fixation Ability of N-Heterocyclic Carbenes: A DFT Study
The CO2 fixation ability of N-heterocyclic carbenes (NHC) has been assessed on the basis
of electronic and steric properties of the N-and C-substituents, measured in terms of
molecular electrostatic potential minimum, observed at the carbene lone pair region of NHC
(V min1) as well as at the carboxylate region of the NHC–CO2 adduct (V min2). Both V min1
and V min2 are found to be simple and efficient descriptors of the stereoelectronic effect of
NHCs. The V min-based analysis also proved that the stereoelectronic effect of N-and C …
of electronic and steric properties of the N-and C-substituents, measured in terms of
molecular electrostatic potential minimum, observed at the carbene lone pair region of NHC
(V min1) as well as at the carboxylate region of the NHC–CO2 adduct (V min2). Both V min1
and V min2 are found to be simple and efficient descriptors of the stereoelectronic effect of
NHCs. The V min-based analysis also proved that the stereoelectronic effect of N-and C …
[引用][C] Assessment of Stereoelectronic Factors That Influence the CO2 Fixation Ability of N-Heterocyclic Carbenes: A DFT Study
A Manjaly - 2012
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