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- W1750541293 abstract "Theoretical calculations were carried out to understand the effect of annulation on the electronic and ligand properties of boron substituted N-heterocyclic carbenes (B-NHCs). Annulation results in a decrease in stability as indicated by the calculated values of singlet-triplet separations and stabilization energies as well as HOMO-LUMO gaps. Annulated B-NHCs are found to be weaker σ-donors but better π-acceptors than the parent ones. The decrease in σ-donation ability and the increase in π-accepting ability are further supported by the calculated values of proton affinities, nucleophilicity and electrophilicity indices as well as (31)P NMR chemical shifts of the corresponding NHC-PPh adducts. Most of the annulated B-NHCs are found to have significantly enhanced electrophilicity than the other known carbenes." @default.
- W1750541293 created "2016-06-24" @default.
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- W1750541293 date "2015-01-01" @default.
- W1750541293 modified "2023-10-10" @default.
- W1750541293 title "Annulated boron substituted N-heterocyclic carbenes: theoretical prediction of highly electrophilic carbenes" @default.
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- W1750541293 doi "https://doi.org/10.1039/c5dt03501e" @default.
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