A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools

A facile synthesis of amide-based receptors under microwave conditions: investigation of their... Two novel amide-based receptors were synthesized under microwave irradiation. Their chemical structures were confirmed by IR, 1H NMR, 13C NMR, and elemental analysis. The binding properties of these amide-based receptors to various anions (H2PO4 −, HSO4 −, C6H5CO2 −, CH3CO2 −, ClO4 −, F−, Cl−, and Br−) were examined by UV titration in THF at 20 °C. The results indicated that the receptors form 1:1 complexes with anions and they have the strongest affinity for fluoride (F−) among the anions considered. Molecular dynamics calculations by AMBER and quantum mechanical calculations performed at the B3LYP and M062X levels of theory using the 6-31 + g(d,p) basis set provided models for the complexation mode between the receptors and anions and yielded binding energies for the complexes. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Molecular Modeling Springer Journals

A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany
Subject
Chemistry; Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry
ISSN
1610-2940
eISSN
0948-5023
D.O.I.
10.1007/s00894-017-3390-0
Publisher site
See Article on Publisher Site

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