Published 2021
Table of Contents:
“...Aromatic stabilization energies derived from energy decomposition analysis -- Quantification of aromaticity in expanded porphyrins -- Relationship between energetic indices and nonenergetic descriptors for aromaticity -- Summary -- Acknowledgments -- References --
Chapter 7 -- Aromaticity descriptors based on electron delocalization -- Introduction -- Methodology -- The electron-sharing indices -- Aromaticity indices -- Geometrical aromaticity indices -- Electronic aromaticity indices -- Bond-order alternation -- Aromatic fluctuation index -- Para-delocalization index -- Iring -- Multicenter index -- Normalized versions of Iring and MCI -- AV1245 and AVmin --
Computational details -- Discussion -- Six-membered rings -- Porphyrinic systems -- C10H10 and C14H14 -- Conclusions -- Acknowledgments -- References --
Chapter 8 -- The electron density of delocalized bonds (EDDBs) as a measure of local and global aromaticity -- Introduction -- Electron density of delocalized bonds -- The RunEDDB
program -- EDDBP as a local aromaticity descriptor -- The correlation analyses (T1 ) -- The benzene distortions
test -- Aromaticity changes along chemical reactions -- The performance comparison of EDDBP and IRing (T2 ) -- Hückel's vs. ...
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