Density functional theory study of the hydrogen bonding interaction complexes of hydrogen peroxide with glycine

The hydrogen bonding of 1: 1 complexes formed between hydrogen peroxide and glycine molecule have been completely investigated in the present study using density functional theory method at varied basis set levels from 6-31g to 6-311 + + g(2d,2p). For comparison, we have also used the second-order Moller-Plesset Perturbation method at the 6-31 + g(d,p) level. Five reasonable geometries on the potential energy hypersurface of hydrogen peroxide and glycine system 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 infrared spectrum frequencies, IR intensities and the vibrational frequency shifts are reported. (C) 2003 Elsevier B.V. All rights reserved.