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This work reports the theoretical study of the aromaticity of a series of carbocycles (benzene, cyclohexane, bent and planar cyclooctatetraene) and heterocycles (pyridine, furan, thiophene, pyrrole) and their didehydro forms (arynes and hetarynes). As aromaticity probe Schleyer's NICS were used and represented in two 3D isosurfaces of the electron density. The spatial 3D representation of the NICS...
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...
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