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Phys. Chem. Chem. Phys., 2009, 11, 11447 - 11455, DOI: 10.1039/b913895a

Graph–topological approach to magnetic properties of benzenoid hydrocarbons

Arkadiusz Ciesielski, Tadeusz M. Krygowski, Micha K. Cyraski, Micha A. Dobrowolski and Jun-ichi Aihara

Application of topological properties and graph theory to benzenoid hydrocarbons allowed us to construct an effective approach interpreting ring current formation in molecules when exposed to an external magnetic field. Transformation of unexcited canonical structures for molecules of 34 benzenoid hydrocarbons into circuit structures and then to directed circuit structures allowed us to define global magnetic characteristics (GMC). GMC/n2 values correlate very well with exaltation of magnetic susceptibility /n2 (computed at the CSGT/B3LYP/6-311G** level of theory by using optimized geometries at the B3LYP/6-311G** DFT level) with cc = 0.993. If the approach is applied to individual rings, then the correlation between local magnetic characteristics (LMC) for 129 various rings of 34 benzenoid hydrocarbons and NICS(1) works with cc = -0.975.

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