DFT Prediction of Multitopic N-Heterocyclic Carbenes Using Clar's Aromatic Sextet Theory
Existence of several multitopic N-heterocyclic carbene (NHC) ligands with up to four
carbene centers have been predicted on the basis of Clar's aromatic sextet theory.
Assessment on stability and reactivity of NHCs was made by quantifying aromaticity,
aromatic stabilization energy (E aroma), strength of carbene lone pair, proton affinity, and
CuCl binding energy. On NICS (0) and HOMA scales of aromaticity, several NHCs showed
high aromaticity, while E aroma (17.2–19.4 kcal/mol) indicated substantial stability for the N …
carbene centers have been predicted on the basis of Clar's aromatic sextet theory.
Assessment on stability and reactivity of NHCs was made by quantifying aromaticity,
aromatic stabilization energy (E aroma), strength of carbene lone pair, proton affinity, and
CuCl binding energy. On NICS (0) and HOMA scales of aromaticity, several NHCs showed
high aromaticity, while E aroma (17.2–19.4 kcal/mol) indicated substantial stability for the N …
[引用][C] DFT Prediction of Multitopic N-Heterocyclic Carbenes Using Clar's Aromatic Sextet Theory
A Manjaly - 2013
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