Investigation on the Hydrogen Bonding Interaction of Complexes of 2-Butanimine with Water

摘要

The hydrogen bonding of 1:1 complexes formed between 2-butanimine and water has been investigated using DFT and MP2 methods at varied basis set levels from 6-311G to 6-311++G(d,p).Four reasonable geometries were 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 were 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 the polarity of the solvent has played an important role on the structures and the relative stabilities of different isomers.