Relation between the substituent effect and aromaticity. Part II. The case of meta‐ and para‐homodisubstituted benzene derivatives

@article{Krygowski2006RelationBT,
  title={Relation between the substituent effect and aromaticity. Part II. The case of meta‐ and para‐homodisubstituted benzene derivatives},
  author={T. M. Krygowski and M. Dobrowolski and K. Zborowski and M. Cyrański},
  journal={Journal of Physical Organic Chemistry},
  year={2006},
  volume={19},
  pages={889-895}
}
Thirty-two mono- and homodisubstituted benzene derivatives (meta and para isomers) were optimized at B3LYP/6-311+G** level of theory. The descriptors of cyclic π-electron delocalization: aromatic stabilization energies (ASE), substituent effects stabilization energies (SESE), NICS and HOMA values were estimated for those systems. Generally, for monosubstituted systems the electron accepting substituents either stabilize the systems or weakly destabilize them. In contrast, the electron donating… Expand
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