RT Book,_Section
T1 Theoretical Study of Change in Aromaticity of Aromatic Rings upon Complexation with a Cation/Anion
A1 Rodríguez Otero, Jesús
A1 Cabaleiro Lago, Enrique Manuel
A1 Peña Gallego, María de los Ángeles
A1 Montero Campillo, María de la Merced
AB 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
PB MDPI
SN 3-906980-19-7
YR 2007
FD 2007
LK http://hdl.handle.net/10347/26829
UL http://hdl.handle.net/10347/26829
LA eng
NO 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
NO The 11th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 24 abr 2026