, Volume 18, Issue 6, pp 797-805
Date: 29 Sep 2007

Substitution effects in phenyl and N-pyrrole derivatives along the periodic table

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Abstract

A theoretical study of the monosubstitution effects of all the atoms of the second and third row of the periodic table on the phenyl and pyrrole rings has been carried out by means of B3LYP/6-31 + G(d,p) DFT calculations. The geometric and electronic properties, calculated using the Atoms In Molecules methodology, have been analyzed. Some of the results have been rationalized based on the electronegativity of the substituents. In addition, the different parameters obtained have been compared with different aromaticity indexes (HOMA, NICS, and ASE), as well as with Taft’s σ0 R parameter.

Dedicated to Professor Tadeusz Marek Krygowski on his 70th birthday.