Theoretical Study of Change in Aromaticity of Aromatic Rings upon Complexation with a Cation/Anion

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2007_ecsoc11_rodriguez_theoretical.pdf (333.29 KB)
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URI: http://hdl.handle.net/10347/26829
ISBN: 3-906980-19-7
DOI: 10.3390/ecsoc-11-01362

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2007

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MDPI
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NICS methodology has been applied to study the change in aromaticity in several aromatic rings (benzene, pyrrol, triazine, hexafluorobenzene) on complexation with several ions (Li+, Na+, K+, F-, Cl-). For this purpose all the isolated and complexed rings have been optimized at the MP2/6-31++G(d,p) level of theory. Using GIAO method to calculate NICS values, the change in aromaticity on complexation was assessed. From the calculated values of NICS(1) and NICS ZZ (1) the only relevant conclusion is that a very small change in aromaticity takes place; however, no trend is observed. Moreover, a large discrepancy between the results from the two aromatic descriptors is found

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The 11th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

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Rodríguez-Otero, J.; Cabaleiro-Lago, E.M.; Peña-Gallego, A.; Montero-Campillo, M.M. Theoretical Study of Change in Aromaticity of Aromatic Rings upon Complexation with a Cation/Anion, in Proceedings of the 11th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2007, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-11-01362

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© 2007 The author(s). Published by MDPI, Basel, Switzerland. Open Access

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