The interactions between a series of differently shaped anions (NO3â, BF4â, PF6â, SCNâ) and a heteroaromatic calixarene receptor (tetraoxacalixarenetriazine) have been investigated in acetonitrile solution by using density functional (wB97XD and B3LYP-D3 exchange-correlation functionals) and second-order MÃ¶ller-Plesset perturbation levels of theory in order to strengthen the presence of anion-Ï 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.
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