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The title inorganic-organic hybrid material containing a mixed anion, [BzIQl]2[Zn(NCS)2Br2] (1) (BzIQl = benzyl isoquinolinium, NCS− = isothiocyanate), crystallizes with a benzyl isoquinolinium cation and half of a bis(bromo)-bis(isothiocyanate)zinc(II) anion in the asymmetric unit. It was characterized by elemental analysis, Fourier transform infrared spectroscopy (FTIR), ultraviolet-visible spectroscopy (UV-Vis), electrospray ionization mass spectrometry (ESI-MS), and powder and single crystal X-ray diffraction (PXRD and SC-XRD). The organic cation exhibits a Λ-shaped configuration in which two aromatic rings form an inclined dihedral angle of 90.12°. The ZnII ion in the anion is coordinated by two Br ions and two isothiocyanate ions, and two contiguous anions forms a dimer through S···Br interactions. The thermal stability of the hybrid crystal analyzed by thermogravimetric-differential thermal analysis (TG-DTA) reveals that the title crystal was stable up to 170 °C. The PXRD study confirms the phase purity of the crystalline sample. The band gap energy between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) explains the eventual charge transfer interaction that take place mainly between the anion and [BzIQl]+ cation, and the low value (0.46 ev) indicates the suitability of the crystal for optical application. The first hyperpolarizability predicted using density functional theory (DFT) is more than 720 times that of the reference potassium dihydrogen phosphate crystal (KDP). [ABSTRACT FROM AUTHOR]

• An organic crystal of a picrate based on benzyl triphenylphosphonium dication was synthesized and characterized. • HOMO-LUMO energy gap explains the charge transfer interaction in the molecule. • The as-synthesized picrate shows good antibacterial activities against Escherichia coli and Staphylococcus aureus. • The first hyperpolarizability value of the crystal based on DFT calculations is 20.85 times that of KDP. An organic crystal, 1,4-phenylenebis(methylene)-bis(triphenylphosphinium) picrate (abbreviated as [TPPBzTPP][PIC] 2) was grown by a slow evaporation solution growth technique and characterized by elemental analysis, spectroscopy, thermal analysis, powder and single crystal XRD. The new picrate crystallize in triclinic space group P −1 and consists of [TPPBzTPP]2+ cation and two picrate anions. Experimental vibrational bands (IR and Raman) have been discussed and assigned. The HOMO-LUMO energy gap explains the charge transfer interaction in the molecule. TG-TDA technique reveals that the material was stable up to 280.7 °C. In addition, [TPPBzTPP][PIC] 2 showed good antibacterial activities against Escherichia coli and Staphylococcus aureus. The results of DFT calculation indicated that the first hyperpolarizability value (β tot) of the crystal is 20.85 times that of KDP, which exhibited good nonlinear optical properties. [Display omitted] [ABSTRACT FROM AUTHOR]

• Two substituted piperidinium salts tetrahalogenated copper(II) with chirality were synthesized and characterized. • The HOMO-LUMO energy gap explains the charge transfer interactions in the molecules. • The nonlinear optical properties were studied using DFT calculations. • Two salts exhibit good bactericidal activity on S. aureus and E. coli. This paper presents the syntheses, composition analysis and structural characterization of two ionic complexes, [4NO 2 BzPid] 2 [CuX 4 ] ([4-NO 2 BzPid]+= 4-nitro-1-benzylpiperidinium, X = Cl(1) and Br(2)). Two complexes crystallize in chiral space group P 6(4)(No. 172), and comprise two [4NO 2 BzPid]+cations and a [CuX 4 ]2– anion in which the piperidine ring shows a boat structure while the [CuX 4 ]2– anion exhibits a tetrahedron geometry. The intermolecular energy, the energy gap between the HOMO and LUMO orbitals, and the first hyperpolarizability were carried out based on the DFT calculation. The low energy gap (2.24 ev for 1 and 2.01 ev for 2) explains the eventual charge transfer interactions taken place between the [CuX 4 ]2−anion and [4NO 2 BzPid]+cation. The first hyperpolarisability (β tot) of two salts is 9.3 and 16.0 times greater than that of the standard KDP crystal showing that two complexes are good materials for NLO application. The results of antibacterial experiments show that two complexes exhibit good bactericidal activity for S. aureus and E. coli. [Display omitted] [ABSTRACT FROM AUTHOR]

• A new fluorine-substituted benzyl triphenylphosphine tetrabromocobaltate(II) was synthesized and characterized. • The FT-IR and Raman spectra analysis were employed to identify the functional groups present in the molecule. • The HOMO-LUMO energy gap explains the interaction of charge transfer in molecules. • Non-linear optical properties were predicted by DFT calculations on the as-prepared crystal. A new organic-inorganic hybrid [4FBzTPP] 2 [CoBr 4 ](1) (4FBzTPP = 4-fluorobenzyltriphenylphosphonium) was synthesized and characterized by X-ray diffraction, DTA-TG measurement, FT-IR and Raman spectroscopies, Scanning Electron Microscope (SEM), Energy Dispersive Spectrometer (EDS) and UV–vis diffuse reflectance spectrum. [4FBzTPP] 2 [CoBr 4 ] crystallized in monoclinic system with P 2 1 / c space group, consisting of two [4FBzTPP]+ cations and one distorted tetrahedral [CoBr 4 ]2− anion. Powder X-ray diffraction analysis confirmed the bulk phase purity and homogeneity of the material. The UV–vis-DRS result indicated that the energy gap value of the electron transition was 1.60 eV, which was quite distant from the calculated value of 1.64 eV. The material showed fluorescent emission at 389 nm, 414 nm, 448 nm, and 495 nm under the excitation of UV light at 380 nm. Theoretical calculations were performed using the density functional theory method to derive the dipole moment and first hyperpolarizability of the as-synthesized molecule. The first hyperpolarizability value (β tot) was more than 11,600 times higher than those of standard KDP crystals, indicating that [4FBzTPP] 2 [CoBr 4 ] was an excellent material for applications. [Display omitted] [ABSTRACT FROM AUTHOR]

• A organic-inorganic hybrid based on substituted bipyridinium tetrachlorozincate(II) were synthesized. • The HOMO-LUMO energy gap explains the charge transfer interaction in the molecule. • The nonlinear optical properties were studies using DFT calculations. • The material exhibits strong blue fluorescence emission in solid state. A new zinc(II) chloride hybrid, 1,1′-ethylene-2,2′-bipyridinium tetrachlorozincate(II) ([EtBiPy][ZnCl 4 ]) was synthesized by using [EtBiPy]Br 2 and ZnSO 4 as raw material in methanol solution acidized by concentrated hydrochloric acid. It was characterized by single-crystal and power X-ray diffraction technique as well as a variety of spectroscopic methods (FT-IR. Raman and UV–Vis). The prepared hybrid crystallizes in monoclinic system having isolated [ZnCl 4 ]2− tetrahedron and substituted bipyridinium [EtBiPy]2+ cation. The material emits an intense blue emission under the excitation of UV light at 241 nm. The band gap, UV–Vis spectrum, and nonlinear optical (NLO) effect were investigated based on Density Functional Theory (DFT) calculation. [Display omitted] [ABSTRACT FROM AUTHOR]