Quantum chemical studies on solvent effects, ligand–water complexes and dimer structure of 2,2ʹ-dipyridylamine
In this work, optimised structures, structural and spectroscopic properties of 2,2ʹ-dipyridylamine (DPA) in solvent media have been investigated. Conformational structures of DPA were determined and relative population distributions of the conformations were obtained. Vibrational modes were calculated for each environment and they were compared with the experimental values. The effects of the changing solvent environments on the molecular structures were investigated and hydrogen bonded complex structures that DPA could form with water molecules were studied. As a result of this study, the effects of solvent environments on the molecular structure of DPA have been determined. Chemical reactivities of DPA which have not been studied previously have been determined. When the solid phase infrared spectrum of pure DPA was examined, it was seen that N-H stretching mode was observed at 3250 cm−1. Since it will mean that there is bonded N-H in the structure, the dimer structure of DPA has been investigated.
