Quantum chemical calculations of the structure of hydrogen-bonded sulfuric acid-dimethylformamide complexes

Abstract

The most characteristic structures of hydrogen-bonded (H2SO4)2, H2SO4-dimethylformamide (DMF) and (H2SO4)2-DMF complexes are obtained by means of B3LYP/cc-pVQZ. The changes in the geometric parameters of the complexes are analyzed and the energy values of the intermolecular interaction are estimated. The electronic mechanism for the formation of hydrogen bonds between molecules is considered. It is shown that complexes of (H2SO4)2-DMF composition are more energy-stable than complex with one H2SO4 molecule. It is established that molecular complexes with very strong hydrogen bonds and complexes with proton transfer can be formed between an acid dimer and N,N-dimethylformamide. It is concluded that protons can be transferred in the gas phase in (H2SO)2-DMF, where the molecules in (H2SO4)2 are bound by three hydrogen bonds.