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1 Polish Journal of Chemistry

1 2009

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Theoretical Studies on the Preferential Binding of Anions to a Benzimidazole Based Anion Receptor

Zhao J. Y., Zhang Y., Li R.Q., He W. J.

Polish Journal of Chemistry

2009

Vol. 83, nr 4

651-659

The structures and the trend to wards binding of anthracen-9-ylmethyl- (1Hbenzoimidazol- 2-yl)-amine (I) with some anions were studied with B3LYP/LanL2DZ level of theory. The influence of hydrogen bonding on the structures was investigated. The corrected values of the dissociation energy for the hydrogen-bonded complexes were used to predict the trend to wards binding of receptor unit with anions, which has the order: F– greater than CH3COO– greater than NO2 - greater than Cl– greater than CN– greater than H2PO4 - greater than NO3 - greater than Br– greater than NCS– greater than I– greater than ClO4 - . This order is in good agreement with experimentally observed results. Upon hydrogen bonding, the vibrational frequencies of N–H stretching vibrations are shifted to lower wave- number, the delatan(N–H) for the com plexes are in the range from 159 cm–1 to 1130 cm–1. The IR intensities of the N–H stretching vibrations in crease dramatically in the hydrogen-bonded complexes.