The interactions between a series of differently shaped anions (NO3−, BF4−, PF6−, SCN−) and a heteroaromatic calixarene receptor (tetraoxacalix[2]arene[2]triazine) have been investigated in acetonitrile solution by using density functional (wB97XD and B3LYP-D3 exchange-correlation functionals) and second-order Möller-Plesset perturbation levels of theory in order to strengthen the presence of anion-π interactions in condensed phase. From the computed binding energies, a considerable interaction has been found, whose magnitude seems to depends on the size of considered anions. The obtained geometrical structures well agree with the corresponding X-ray data, while the reproduction of the binding energies depends on the used level of theory.

Anion-π weak interactions in a heteroaromatic calixarene receptor. A theoretical investigation

MAZZONE, Gloria;ALBERTO, Marta Erminia;PONTE, FORTUNA;Russo, Nino;Toscano, Marirosa
2018-01-01

Abstract

The interactions between a series of differently shaped anions (NO3−, BF4−, PF6−, SCN−) and a heteroaromatic calixarene receptor (tetraoxacalix[2]arene[2]triazine) have been investigated in acetonitrile solution by using density functional (wB97XD and B3LYP-D3 exchange-correlation functionals) and second-order Möller-Plesset perturbation levels of theory in order to strengthen the presence of anion-π interactions in condensed phase. From the computed binding energies, a considerable interaction has been found, whose magnitude seems to depends on the size of considered anions. The obtained geometrical structures well agree with the corresponding X-ray data, while the reproduction of the binding energies depends on the used level of theory.
Density functional theory; Heteroaromatic calixarene anion receptor; MP2; Weak interactions; Physical and Theoretical Chemistry; Inorganic Chemistry; Materials Chemistry2506 Metals and Alloys
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11770/273823
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