Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate

Abstract

Reaction of phenylpiperazine and nitric acid yields the new organicinorganic hybrid material of phenylpiperazinium (C₁₀H₁₆N₂)(NO₃)2.H₂O, (I). To understand the interaction between components of this salt, single crystal structure and computational studies are performed and reported. X-ray diffraction analysis was employed for the structural characterization. Computational methods were exploited for ground state structure determination and HOMO-LUMO calculations were determined. Detailed studies on ground state structure determinations as well as Electrostatic Potential Surface maps have been estimated by applying second-order Møller- Plesset (MP2) perturbation theory.