Theoretical study of the structure, stability, and infrared spectra of hydrogen-bonded complexes of N-nitrosodiethanolamine (NDELA) with water molecules

Abstract

A theoretical study of the interaction between the N-nitrosodiethanolamine (NDELA) molecule and one to five water molecules was performed at the B3LYP level using a large polarized basis set. The calculated complexation energies (corrected for BSSE and ZPVE) of NDELA with one, two, three, four, and five water molecules are −4.62 kcal/mol, −9.83 kcal/mol, −15.29 kcal/mol, −21.60 kcal/mol, and −25.10 kcal/mol respectively at the B3LYP/6-311++G** level. In all complexes studied, there are red shifts in the vibrational frequencies of the O-Hs of NDELA and water molecules along with increases in the corresponding IR intensities.