Calculation of ring-current susceptibilities for potentially homoaromatic hydrocarbons. Jusélius, J., Patzschke, M., & Sundholm, D. *Journal of Molecular Structure: THEOCHEM*, 633(2–3):123–136, 2003. ISBN: 0166-1280Paper doi abstract bibtex The degree of aromaticity of neutral and charged cyclic and potentially homoaromatic hydrocarbon species (CmHm+1q, m=4–13, q=−1, 0, 1, 2) with (4n+2; n=0, 1, 2) π electrons have been studied by calculating the magnetic shieldings in selected points. The ring-current susceptibility with respect to an external magnetic field has been estimated by employing the aromatic ring-current shielding (ARCS) method. The calculations show that the long-range magnetic shieldings provide information about the aromatic properties of the nonplanar molecules. The degree of aromaticity has also been estimated from nucleus-independent chemical shifts (NICS), bond-length alternations, and 1H-NMR shieldings. The study indicates that C8H91+, C9H102+, C10H111−, and C12H131+ can be considered homoaromatic using the four criteria.

@article{juselius_calculation_2003,
title = {Calculation of ring-current susceptibilities for potentially homoaromatic hydrocarbons},
volume = {633},
url = {http://www.sciencedirect.com/science/article/pii/S0166128003002677},
doi = {http://dx.doi.org/10.1016/S0166-1280(03)00267-7},
abstract = {The degree of aromaticity of neutral and charged cyclic and potentially homoaromatic hydrocarbon species (CmHm+1q, m=4–13, q=−1, 0, 1, 2) with (4n+2; n=0, 1, 2) π electrons have been studied by calculating the magnetic shieldings in selected points. The ring-current susceptibility with respect to an external magnetic field has been estimated by employing the aromatic ring-current shielding (ARCS) method. The calculations show that the long-range magnetic shieldings provide information about the aromatic properties of the nonplanar molecules. The degree of aromaticity has also been estimated from nucleus-independent chemical shifts (NICS), bond-length alternations, and 1H-NMR shieldings. The study indicates that C8H91+, C9H102+, C10H111−, and C12H131+ can be considered homoaromatic using the four criteria.},
number = {2–3},
journal = {Journal of Molecular Structure: THEOCHEM},
author = {Jusélius, Jonas and Patzschke, Michael and Sundholm, Dage},
year = {2003},
note = {ISBN: 0166-1280},
keywords = {Ab initio, Aromaticity, Density functional theory, Homoaromaticity, Magnetic shielding, Ring current},
pages = {123--136},
}

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