Sulfamic acid/water complexes (SAA-H2O(1-8)) intermolecular hydrogen bond interactions: FTIR,X-ray, DFT and AIM analysis

Abstract

Sulfamic acid is an essential reagent in organic chemistry. It is used in the synthesis of a large number of substances used in many areas of industry. This study aims to experimentally and theoretically study the nature and energy of interactions of intermolecular bonds between sulfamic acid and water molecules using DFT, NLO, AIM, FTIR and X-ray diffraction analysis. The geometry optimization of aqueous complexes of sulfamic acid with a content of water molecules from 1 to 8 was carried out in the gas phase using the DFT B3LYP/6-311 ++ G (d,p) and PBE-D3/6-311++G(d,p) methods. Thermodynamic studies and non-linear optical (NLO) propriety of the title compound have also been investigated. The nature of the molecular interactions between water and sulfamic acid via hydrogen bonds has been investigated using the Atoms in Molecules (AIM) method. X-ray diffraction analysis confirmed that sulfamic acid is monocrystalline, while sulfamic acid/water complexes are crystalline in nature. It is shown that with an increase in the number of water molecules in aqueous complexes of sulfamic acid, there is a uniform increase in the values of Heat Capacity, Entropy, Energy of complexes and Interaction energy. It is shown that all interactions of hydrogen bonds in all SAA- (H2O) 1-8 complexes have binding energies in the range from -1.31 to -154.91 kJ mol−1.