Aromaticity and Through-Space Interaction between Aromatic Rings in [2.2]Paracyclophanes.
The HOMA index calculated for [2.2]paracyclophanes in the solid state reveals a slight decrease of aromaticity. Interactions between aromatic rings of [2.2]paracyclophane have been investigated using AIM and NCI analysis in both crystal and optimized [2.2]paracyclophane structures. AIM analysis showed that the C···C bond path between the two aromatic rings is present only in few [2.2]paracyclophanes. The NCI approach visualized the dispersion and repulsive interactions between the aromatic rings of every [2.2]paracyclophane. Combination of AIM and the NCI approach is necessary for determining and identifying nonbonded interactions in [2.2]paracyclophanes.
Faculty of Pharmacy, Wroclaw Medical University , Borowska 211a, 50-556 Wroclaw, Poland.
Irena
I
Majerz
Institute of Chemistry and Environmental Protection, West Pomeranian University of Technology , 70-061, Szczecin, Poland.
Teresa
T
Dziembowska