Synthesis, crystal structure, vibrational, optical properties, and a theoretical study of a new Pb(II) complex with bis(1-methylpiperazine-1,4-diium): [C₅H₁₄N₂]₂PbCl₆·3H₂O

Abstract

An investigation of the solid-state X-ray structure of the new organic–inorganic compound [C₅H₁₄N₂]₂PbCl₆·3H₂O shows a layered organization of the (PbCl₆)^4– anions, with (R₂NH₂)⁺ groups and water molecules developed in the [001] plane at x = (2n + 1)/4. The crystal structure is stabilized by N − H···Cl, N − H···O, O − H···Cl, O − H···O, and C − H···Cl hydrogen bonds. The powder X-ray diffraction and X-ray photoelectron spectroscopic (XPS) analyses confirm the phase purity of the crystal sample. The intermolecular contacts are quantified using the Hirshfeld surfaces computational method. The major inter-contacts contributing to the Hirshfeld surfaces are H…Cl, H…H, and O…H. The vibrational modes were identified and assigned by IR and Raman spectroscopies. The optical properties were investigated by UV–visible and photoluminescence spectroscopic studies. The compound was characterized by thermal analysis to determine its thermal behavior with respect to the temperature. Finally, X-ray photoelectron spectroscopy analysis is reported for analyzing the surface chemistry of [C₅H₁₄N₂]₂PbCl₆·3H₂O.

Graphical Abstract

Keywords:

• Organic–inorganic hybrid
• X-ray diffraction
• spectroscopy
• Hirshfeld surface
• XPS
• thermal decomposition

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

Financial support from Spanish MINECO (MAT2016-78155-C2-1-R, MAT2013-40950-R, and FPI grant BES-2011-046948 to M.S.M.A.), GobiernodelPrincipado de Asturias (GRUPIN14-060), FEDER, and the Secretary of State for Scientific Research and Technology of Tunisia, are acknowledged.