Graph–topological approach to magnetic properties of benzenoid hydrocarbons‡

Literature Information

Publication Date 2009-10-26
DOI 10.1039/B913895A
Impact Factor 3.676
Authors

Tadeusz M. Krygowski, Michał K. Cyrański, Michał A. Dobrowolski, Jun-ichi Aihara


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Abstract

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 ΔΛ/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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DOI: 10.1039/C9CP90144B

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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