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The crystal of a new tetrachlorocobalt(II) anion salt, [BzPy]2[CoCl4] (1) ([BzPy]+ = benzyl pyridinium), was grown by the slow evaporation solution growth method at room temperature. The salt 1 crystallizes in the monoclinic space group P2(1)/c and consists of two [BzPy]+ cations and one [CoCl4]2− anion in which the Co(II) ion is coordinated by four Cl atoms in a close to tetrahedral geometry. The crystal packing is stabilized by electrostatic interactions and C − H···Cl hydrogen bonds between [BzPy]+ cations and [CoCl4]2− anions. Powder XRD diffraction study confirms the crystalline nature and purity of the title compound. The Fourier transform infrared (FT-IR) spectrum was recorded and analyzed with the aid of DFT calculations in order to make a suitable assignment of the observed bands. The thermal stability of the hybrid crystal was analyzed by TG-DTA techniques revealing that the title crystal was stable up to 195 °C. The title salt exhibits violet and cyan fluorescence emissions upon excitation at 345 nm and weak antiferromagnetic interactions in the temperature range 2-300 K. The nonlinear optical (NLO) effect of this compound was predicted using DFT, suggesting that the title crystal is a good material for NLO applications. [ABSTRACT FROM AUTHOR]

In this article, we present the syntheses, crystal structures, vibrational spectra, optical and antibacterial properties of two new organic-inorganic hybrids, [Py(CH2)3TPP][CoCl4]·H2O (1) and [Py(CH2)3TPP][CuCl4] (2), where [Py(CH2)3TPP]2+ was 1-(1′-pyridyl-propyl)-3-triphenyl phosphonium. Two hybrids were crystallized in the monoclinic space group P21/n. The hybrids consisted of a [Py(CH2)3TPP]2+ cation and a tetrahedral [CoCl4]2−/[CuCl4]2− anion, where the crystal structure was stabilized by C−H···Cl, O−H···Cl, and C−H···O hydrogen bonds due to the presence of a water molecule in 1, and the crystal structure of 2 was stabilized by C−H···Cl hydrogen bonds. Experimental vibrational bands (IR and Raman) have been discussed and assigned. The intermolecular energy, the energy gap between HOMO and LUMO orbitals, as well as the first hyperpolarizabilities were predicted based on DFT calculations. The low energy gaps (1.26 eV for 1 and 1.20 eV for 2) were responsible for the charge transfer interactions that eventually occur between the cation and anion. The first hyperpolarizabilities (βtot) of 1 and 2 were 82 and 237 times as high as that of the standard KDP crystal, respectively, indicating that the as-prepared hybrids were excellent materials for NLO applications. Furthermore, it was found that both salts exhibit good bactericidal activity against Escherichia coli and Staphylococcus aureus. [ABSTRACT FROM AUTHOR]

Graphical abstract An organic–inorganic hybrid crystal 1-benzyl-4′-aminopyridinium tetrachlorocadmate(II) was synthesized successfully and characterized by single crystal XRD, powder XRD and TG-DTA-MS technique. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, intermolecular energy, UV–Vis, vibrational spectra and nonlinear optical (NLO) properties of the title crystal. Further, the title compound exhibits strong fluorescence emission at 394, 329 and 467 nm in the solid at room temperature. Abstract An organic–inorganic hybrid crystal, [Bz-4-NH 2 Py] 2 [CdBr 4 ](1) (Bz-4-NH 2 Py = 1-benzyl-4′-aminopyridinium), was grown successfully by slow evaporation solution growth method at room temperature and characterized. In tetrachlorocadmate(II) dianion, the CdII ion is coordinated by four Br atoms in a close to tetrahedral geometry. The crystal packing is stabilized by C H⋯Br hydrogen bonds between [Bz-4-NH 2 Py]+ cations and [CdBr 4 ]2− anion forming a three-dimensional network. Powder XRD diffraction study confirms the crystalline nature of the title compound. Thermal stability and the gaseous products of decomposition at 362 °C were examined by TG-DTA-MS technique. The Fourier transform infrared (FT-IR) and Raman spectra were recorded and analyzed with the aid of DFT calculations in order to make a suitable assignment of the observed bands. UV–Vis spectral analysis was used to determine the band gap energy, and the nonlinear optical (NLO) effect of the compound was predicted using DFT. Further, the title compound exhibits strong fluorescence emission at 394, 329 and 467 nm in the solid at room temperature. [ABSTRACT FROM AUTHOR]

A new organic hybrid material, 2,4-dichlorobenzyl triphenylphosphinium picrate, [2Cl4ClBzTPP][PIC](1), has been grown by slow evaporation solution growth technique, and characterized by elemental analysis, spectroscopy, thermal analysis, powder and single crystal XRD. The composite belongs to monoclinic system with space group P 2(1)/ c , and consists of a pair of [2Cl4ClBzTPP]+ cations and picrate anions. The experimental vibrational bands (IR and Raman) have been discussed and assigned based on DFT calculations. The HOMO-LUMO energy gap explains the charge transfer interactions in the molecule. TG-TDA technique reveals that the title crystal was stable up to 168 °C. The fluorescence spectra reveal that the compound shows violet and green fluorescence emissions at 377 and 509 nm upon excitation at 250 nm in solid state at room temperature. The energy of weak interactions in the molecule and nonlinear optical properties were studied using DFT calculations. Image 1 • A organic crystal of substituted benzyl triphenylphosphinium picrate salt was synthesized and characterized. • The experimental vibrational bands (IR and Raman) have been discussed and assigned based on DFT calculations. • The HOMO-LUMO energy gap explains the charge transfer interactions in the molecule. • The energy of weak interactions in the molecule and nonlinear optical properties were studies using DFT calculations. • The title crystal show violet and green fluorescence emissions at 377 and 509 nm in solid state at room temperature. [ABSTRACT FROM AUTHOR]