화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.45, 12555-12560, 2011
Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity
Interatomic magnetizability provides insight into the extent of electronic current density between two adjacent atomic basins. By studying a number of well-known aromatic, nonaromatic, and antiaromatic molecules, it is demonstrated that interatomic magnetizability (bond magnetizability) not only is able to verify the exact nature of aromaticity/antiaromaticity among different molecules, but also can distinguish the correct aromaticity order among sets of aromatic/antiaromatic molecules. The interatomic magnetizability is a direct measure of the current flux between two adjacent atomic basins and is the first QTAIM-derived index that evaluates aromaticity based on a response property, that is, magnetizability. Bond magnetizability is easy to compute, straightforward to interpret, and can be employed to evaluate the pure pi- or sigma-orbital contributions to magnetic aromaticity.