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Theoretical Study of Change in Aromaticity of Aromatic Rings upon Complexation with a Cation/Anion
* 1 , 2 , 1 , 1
1  Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n, 15782 Santiago de Compostela, Galicia, Spain
2  Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo, Avda. Alfonso X El Sabio s/n 27002 Lugo, Galicia, Spain

Abstract: 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.
Keywords: n/a

 
 
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