Elaboration, crystal structure, physico-chemical characterization and theoretical investigation of a new non-centrosymmetric Sn(IV) complex (C4H12N2)[SnCl6]•3H2O

X-ray structure of a new hybrid organic-inorganic compound, piperazine-1,4-diium hexachlorostannate(IV) trihydrate (C4H12N2)[SnCl6]center dot 3H(2)O has been determined. The title compound crystallizes in the chiral orthorhombic space group P2(1)2(1)2(1)with Flack parameter 0.44(6) and a = 9.6006(3) angstrom, b = 11.4705(5) angstrom, c = 14.3876(4) angstrom and V = 1584.42(10) angstrom(3). The atomic arrangement can be described by alternation of organic chains and inorganic ribbons. The crystal packing is stabilized by hydrogen bonds and van der Waals interactions. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. The powder XRD pattern was in good relation with the results of single crystal structure analysis. Scanning electronic microscopy (SEM) and energy-dispersive X-ray (EDX) were carried out. The vibrational absorption bands were identified by IR spectroscopy and were also calculated by Density Functional Theory (DFT). A good consistency was found between the calculated and experimental data. The optical property of the crystal was studied using optical absorption UVevisible and exhibited one large band at 250 nm and photoluminescence measurements showed emission at 409 nm. Finally, the thermal analysis shows that this compound is stable below 380 K. (c) 2020 Elsevier B.V. All rights reserved.