The role of the long‐range exchange corrections in the description of electron delocalization in aromatic species

In this article, we address the role of the long‐range exchange corrections in description of the cyclic delocalization of electrons in aromatic systems at the density functional theory level. A test set of diversified monocyclic and polycyclic aromatics is used in benchmark calculations involving v...

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Veröffentlicht in:	Journal of computational chemistry 2017-07, Vol.38 (18), p.1640-1654
Hauptverfasser:	Szczepanik, Dariusz W., Solà, Miquel, Andrzejak, Marcin, Pawełek, Barbara, Dominikowska, Justyna, Kukułka, Mercedes, Dyduch, Karol, Krygowski, Tadeusz M., Szatylowicz, Halina
Format:	Artikel
Sprache:	eng
Schlagworte:	anthracene problem Aromaticitat (Química) Aromaticity Aromaticity (Chemistry) Density functional theory Density functionals electron delocalization Electrons Exchanging Funcional de densitat, Teoria del Kohn–Sham DFT local aromaticity long‐range corrections Polycyclic aromatic hydrocarbons
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