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Energetic aromaticity descriptors

The numerous aromaticity measures proposed in recent decades have widened the number of descriptors in the literature considerably [2,8,9,44,45], Aromaticity descriptors can be classified as magnetic, energetic, electronic, and structural [46]. [Pg.422]

On the other hand practically within any one of these three main groups, and in particular for the group of aromatic structures, which are of major practical importance to experimental chemists, the indices are not correlated. In practical applications energetic, geometric and magnetic descriptors of aromaticity (even if optimally chosen) do not speak with the same voice. Thus in this sense the phenomenon of aromaticity can be regarded essentially as being statistically multidimensional. [Pg.208]

Yet, although QSArR methodology cannot replace the specific non-statis-tical algorithms used in aromaticity computations, it is useful for checking of predictor quality of certain descriptors in aromaticity computations. Further studies are necessary in order to better understand the correlation information contained in the aromaticity, with special focus on those descriptors related with electronic density distribution and their energetic functionals. [Pg.512]


See other pages where Energetic aromaticity descriptors is mentioned: [Pg.301]    [Pg.304]    [Pg.301]    [Pg.304]    [Pg.36]    [Pg.180]    [Pg.301]    [Pg.323]    [Pg.420]    [Pg.351]    [Pg.1161]    [Pg.331]    [Pg.40]    [Pg.249]    [Pg.117]    [Pg.323]    [Pg.442]    [Pg.516]    [Pg.564]    [Pg.298]    [Pg.305]    [Pg.345]   
See also in sourсe #XX -- [ Pg.304 ]




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Aromaticity descriptors

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