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

• Autorzy: Zhao J. Y. , Zhang Y. , Li R.Q. , He W. J.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

anthracen-9-ylmethyl-(1H-benzoimidazol-2-yl)-amine; hydrogen bonded complexes; B3LYP/LanL2DZ theoretical level; vibrational frequency

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 4
• Strony: 651--659
• Opis fizyczny: Bibliogr. 28 poz., rys.

Twórcy

autor

Zhao J. Y.

autor

Zhang Y.

autor

Li R.Q.

autor

He W. J.

• Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Department of Chemistry, Huaiyin Teach ers College, Huaian 223300, Jiangsu, China Tel. [phone],

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