Physico-chemical characterization of a new supramolecular chlorobismuthate salt templated with 2,6 diaminopurinium hybrid material: Spectral, structural, theoretical (DFT and TD-DFT) studies, thermal behavior and optical investigation.

[Display omitted] • New organic-inorganic hybrid material (C5H8N6)6[Bi2Cl11].7Cl.4H2O was synthesized by slow evaporation. • The atomic arrangement shows a zero-dimensional network. • Anionic and cationic groups are linked via hydrogen bonds. • The infrared spectra, the photoluminescence, the thermal behaviour and the optical absorption spectrum were analyzed and assigned by theoretical studies. The new hybrid bismuth(III)-based material (C 5 H 8 N 6) 6 [Bi 2 Cl 11 ].7Cl·4H 2 O has been synthesized and crystallized at room temperature by slow evaporation in the triclinic space group P 1̅ with the parameters: a = 11.5777(3)Å, b = 12.0847 (4)Å, c = 15.2286 (4) Å, β = 108.571 (6)°, Z = 2 and V = 1132.6 (2) Å3. The crystal structure consists of discrete Bi 2 Cl 11 dioctahedral anions, four chloride surrounded by three 2,6 diaminopurinium cations, and two molecules of water were optimize by density functional theory (DFT) using the B3LYP method. The atomic arrangement can be described as an alternation of organic and inorganic parts which are linked via N H...Cl and O H...Cl hydrogen bonds, and offset π-π stacking interaction, form a three-dimensional network. The infrared and Raman spectra were recorded in the 4000–500 cm−1 and 3000–10 cm−1 frequency regions, respectively. Moreover, Theoretical investigations on the electronic structure, Simulated UV–visible spectrum, band gap, and frontier molecular orbitals (FMOs) were undertaken using density functional theory (DFT) and time-dependent DFT (TD-DFT). Our results indicate a satisfactory agreement between calculations and experimental results. Furthermore, the thermal behavior studied by thermogravimetric analyses shows good stability up to 170 °C. Finally, photoluminescence measurement indicates that the synthesized material manifests luminescence property and can be practical for use in the optoelectronics domain. [ABSTRACT FROM AUTHOR]