Molecular dynamics and DFT studies of intermolecular hydrogen bonds between bifunctional heteroazaaromatic molecules and hydroxylic solvents

Molecular dynamics and DFT studies of intermolecular hydrogen bonds between bifunctional heteroazaaromatic molecules and hydrolic solvents are carried out. The experiment indicates that these molecules form different types of intermolecular complexes with hydroxylic solvents in the ground electronic state.