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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]

A novel zero‐dimensional dinuclear zinc complex, di‐μ‐acetato‐1:2κ4O:O′‐(μ‐2‐acetyl‐6‐{[(Z)‐2‐bromo‐3‐oxoprop‐1‐en‐1‐yl]azanidyl}phenolato‐1κ2O1,O2:2κ3O1,N,O6)(N,N‐dimethylacetamide‐1κO)dizinc(II), [Zn2(C11H8BrNO3)(CH3COO)2(C4H9NO)] or [Zn2(L)(CH3COO)2(DMA)], 1, was synthesized using (Z)‐3‐[(3‐acetyl‐2‐hydroxyphenyl)amino]‐2‐bromoprop‐2‐enal (H2L), which was synthesized from 1‐(3‐amino‐2‐hydroxyphenyl)ethanone and 2‐bromomalonaldehyde. H2L and 1 were characterized by single‐crystal X‐ray diffraction, FT–IR spectroscopy and elemental analysis. Theoretical calculations of the bond orders and excited state of H2L confirmed that there is extensive electron delocalization in the H2L molecules. Single‐crystal X‐ray diffraction shows that the two Zn atoms are pentacoordinated in distorted trigonal bipyramidal configurations in the crystals of 1. The thermogravimetric analysis of 1 shows that the main frame of the complex remains stable to about 190 °C. Powder X‐ray diffraction (PXRD) analysis shows that 1 possesses high purity and acid and alkali resistance. The intermolecular interactions of H2L and 1 were analyzed using Hirshfeld surface analysis and the results indicate that the H...H and O...H interactions of H2L and 1 play a considerable role in stabilizing the self‐assembly process. [ABSTRACT FROM AUTHOR]