Н–Н INTERACTION IN PHENANTHRENE: ATTRACTION OR REPULSION?
A. V. Vashchenko, T. N. Borodina
A. E. Favorsky Irkutsk Institute of Chemistry Siberian Division Russian Academy of Sciences, Irkutsk
sasha@irioch.irk.ru
Keywords: phenanthrene, anthracene, QTAIM, EDA, H–H interaction
Abstract
By the example of the structure of phenanthrene the character of the H–H interaction is studied by non-empirical quantum chemical methods. The calculations performed confirm Bader’s conclusions about the attractive character of the H–H interaction, which were made based on the QTAIM analysis, and disprove the repulsive character of the above interaction, which was derived from the EDA procedure.
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