The structures and binding energies of complexes formed between tris-ureido-calix[5]crown 1 and n- and 2-phenylethylammonium chloride have been determined by density functional calculations. Density functional theory analysis shows that the heteroditopic receptor 1 binds organic salt species with positive cooperativity.
A DFT study on a calix[5]crown-based heteroditopic receptor
GARGIULLI, Claudia;GATTUSO, Giuseppe;NOTTI, Anna;PARISI, Melchiorre
2010-01-01
Abstract
The structures and binding energies of complexes formed between tris-ureido-calix[5]crown 1 and n- and 2-phenylethylammonium chloride have been determined by density functional calculations. Density functional theory analysis shows that the heteroditopic receptor 1 binds organic salt species with positive cooperativity.File in questo prodotto:
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