On splitting of the NICS(1) magnetic aromaticity index

The NICS(1) magnetic aromaticity index is split into NICS(1) and NICS(−1) indices when the points 1 Å above and below the ring center are inequivalent by symmetry. The two indices characterize the aromaticity of the two ring faces rather than the ring itself. We propose new NICS(1) co-indices to com...

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Bibliographic Details
Published in:RSC advances 2016-01, Vol.6 (28), p.239-2394
Main Authors: Dobrowolski, Jan Cz, Lipi ski, Piotr F. J
Format: Article
Language:English
Subjects:
Aromaticity
Splitting
Symmetry
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Summary:The NICS(1) magnetic aromaticity index is split into NICS(1) and NICS(−1) indices when the points 1 Å above and below the ring center are inequivalent by symmetry. The two indices characterize the aromaticity of the two ring faces rather than the ring itself. We propose new NICS(1) co-indices to complete aromaticity analysis. The NICS(1) magnetic aromaticity index is split into NICS(1) and NICS(−1) indices when the points 1 Å above and below the ring center are inequivalent by symmetry. The two indices characterize the aromaticity of the two ring faces rather than the ring itself.
ISSN:2046-2069
2046-2069
DOI:10.1039/c6ra03246j