Abstract:
Theoretical investigations regarding the aromatic character of naphthalene, quinoline and isoquinoline have been performed. Local aromaticity indices like HOMA, NICS, PDI and FLU have been computed, in order to establish the influence of the substitution of a CH group with an isovalent N atom. Also, the gas-phase enthalpies of deprotonation of naphthalene, quinoline and isoquinoline have been computed; results were compared with the experimental enthalpy of deprotonation of benzene.
Keywords:
aromaticity, aza-substitution, ab initio
PDF Version
