The structure of water - Acetamide hydrogen bonded complexes. Quantum chemical analysis

The structure of acetamide dimers and hydrogen-bonded complexes of acetamide with water molecules (1-4 molecules in the complex) have been studied by quantum chemical method on the base of density functional theory (DFT) approximation using hybrid Becke, three-parameter, Lee-Yang-Parr (B3LYP) functional and gradient-corrected correlation functional of Perdew, Burke and Ernzerhof (PBE), D3 version of Grimme dispersion correction and augmented correlation-consistent polarized valence-only triple-zeta (aug-CC-pVTZ) basis set. The geometrical parameters of hydrogen bonds, binding energies, vibrational bands have been calculated and the Natural Bond Orbital (NBO), quantum theory of atoms in molecules (QTAIM) analyses have been carried out.