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1 2005

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Density Functional Theory Study of the Hydrogen Bonding Interaction of 1:1 Complexes of Alaninamide with Water

Zhou X., Zhou Z., Fu H.

Polish Journal of Chemistry

2005

Vol. 79 / nr 7

1223-1234

The hydrogen bonding of 1:1 complexes formed between alaninamide and water have been investigated using DFT and MP2 methods at varied basis set levels from 6-311g to 6-311++g(d,p). Five reasonable geometries are considered with the global minimum being a cyclic double-hydrogen bonded structure. The optimized geometric parameters and interaction energies for various isomers at different levels are estimated. The IR intensities and vibrational frequency shifts are reported. The solvent effects on the geometries of the complex have also been investigated using SCRF calculations at the B3LYP/6-311++g(d,p) level. The results indicate that polarity of the solvent has significantly influenced the structures and the relative stabilities of different isomers.