Graph–topological approach to magnetic properties of benzenoid hydrocarbons‡

文献情報

出版日 2009-10-26

DOI 10.1039/B913895A

インパクトファクター 3.676

著者

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

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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