Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 11, Issue 22, Pages 6560-6567Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200500783
Keywords
ab initio calculations; isocyanuric acid; pi interactions; receptors
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Several structures of a complexes of isocyanuric acid and of several thio derivatives with anions have been computed by using high level ab initio calculations. The nature of the complexes has been studied by means of the method of molecular interaction potential with polarization (MIPp) and Bader's theory of atoms-in-molecules. These molecules form favorable complexes with anions and can be used as binding units for building receptors for the molecular recognition of anions. In several cases, the anion-pi interaction has been demonstrated experimentally by means of X-ray crystallography.
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