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• A novel Pb(II) coordination polymer [Pb(FDPTH)(phen)] (1 ; FDPTH =4,4′ hexafluoroisoprorylidene-diphthalhydrazidate, phen = 1,10-phenanthroline) with 3D network structure was obtained. • The FDPTH ligands derived from the hydrothermal in situ acylation reactions. • Compound 1 is a potential visible light catalyst. • The mechanism of photocatalytic reaction was deeply studied. A new coordination polymer photocatalyst, [Pb(FDPTH)(phen)] (1 ; FDPTH 4,4′ hexafluoroisoprorylidene-diphthalhydrazidate, phen = 1,10-phenanthroline) was synthesized for the frist time. The FDPTH ligand was obtained by the in situ acylation reactions between 4,4′-(hexafluoroisopropylidene)diphthalic anhydride (6-FDCA) and N 2 H 4 ·H 2 O for the first time. X-ray single-crystal diffraction analysis showed that FDPTH ligands have a μ 4 -bridging mode in compound 1 , which linking Pb(II) centers to create a 3D network structure. Hirshfeld surface analysis was used to investigate the crystal packing and interactions of compound 1. The catalytic activity of compound 1 for methylene blue (MB) was tested under visible light. The degradation for MB followed a pseudo-first-order kinetic pattern and remained efficient after repeated experimental runs. The active species in catalytic process were discovered by radical trapping experiments. The band gap of compound 1 was determined via UV-vis absorbance spectra and Mott-Schottky plot, and a photocatalytic mechanism was proposed for the degradation process. [Display omitted] A new coordination polymer photocatalyst, [Pb(FDPTH)(phen)] (1 ; FDPTH =4,4′ hexafluoroisoprorylidene-diphthalhydrazidate, phen = 1,10-phenanthroline) was synthesized for the frist time. The FDPTH ligand was obtained by the in situ acylation reactions between 4,4′-(hexafluoroisopropylidene)diphthalic anhydride (6-FDCA) and N 2 H 4 ·H 2 O for the first time. X-ray single-crystal diffraction analysis showed that FDPTH ligands have a μ 4 -bridging mode in compound 1 , which linking Pb(II) centers to create a 3D network structure. Hirshfeld surface analysis was used to investigate the crystal packing and interactions of compound 1. The catalytic activity of compound 1 for methylene blue (MB) was tested under visible light. The degradation for MB followed a pseudo-first-order kinetic pattern and remained efficient after repeated experimental runs. The active species in catalytic process were discovered by radical trapping experiments. The band gap of compound 1 was determined via UV-vis absorbance spectra and Mott-Schottky plot, and a photocatalytic mechanism was proposed for the degradation process. [ABSTRACT FROM AUTHOR]

• Two new compounds Zn(L1) 1 and Ni(L1)(H 2 O) 2 with 2D supermolecule layer structure were synthesized using the slow evaporation method at room temperature. • Compounds 1 showed significant antibacterial activity for MRSA. • Molecular docking of protein and DNA for compounds 1-2 were investigated. • The potential antibacterial mechanism of compounds 1-2 was proposed via combining with theoretical calculation and experimental results. Two novel compounds namely Zn(L1)(H 2 O) 1 and Ni(L1) 2 (L1 = 3, 5-dichlorosalicylaldehyde o-phenylenediamine) were synthesized by the slow evaporation method of aqueous solution at room temperature. The structure of the ligand L1 was optimized using DFT, and it was demonstrated that the potential coordination sites between the calculated metal ions and the ligand structure were consistent with the experimental results. X-ray single-crystal diffraction analysis indicated that compounds 1-2 formed 2D supramolecular layer structures through π ··· π stacking or hydrogen bonding interactions. Hirshfeld surface analysis revealed that Cl...H interactions were the predominant interactions in compounds 1-2. Furthermore, the energy framework analysis indicated that dispersion energy played a dominant role in the energy composition of these compounds. The results of antibacterial experiments for Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA) indicated compound 1 was a potential antibacterial agent for MRSA (inhibition zone: 15 mm). The ion release capacity of compounds 1-2 was evaluated by ion release experiments, resulting in the release of Zn(II) ions (24.81 µg/mL after 4 days) and Ni(II) ions (14.40 µg/mL after 4 days). Molecular docking analysis revealed the interaction modes of compounds 1-2 with UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) and dihydrofolate reductase (DHFR) in bacteria, which involved hydrophobic, stacking, hydrogen bonding, and halogen bonding interactions. Potential antibacterial mechanisms of compounds 1-2 were proposed. Two novel compounds namely Zn(L1) 1 and Ni(L1)(H 2 O) 2 (L1 = 3, 5-dichlorosalicylaldehyde o-phenylenediamine) were synthesized by the slow evaporation method of aqueous solution at room temperature. The structure of the ligand L1 was optimized using DFT, and it was demonstrated that the potential coordination sites between the calculated metal ions and the ligand structure were consistent with the experimental results. X-ray single-crystal diffraction analysis indicated that compounds 1-2 formed 2D supramolecular layer structures through π ··· π stacking or hydrogen bonding interactions. Hirshfeld surface analysis revealed that Cl...H interactions were the predominant interactions in compounds 1-2. Furthermore, the energy framework analysis indicated that dispersion energy played a dominant role in the energy composition of these compounds. The results of antibacterial experiments for Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA) indicated compound 1 was a potential antibacterial agent for MRSA (inhibition zone: 15 mm). The ion release capacity of compounds 1-2 was evaluated by ion release experiments, resulting in the release of Zn(II) ions (24.81 µg/mL after 4 days) and Ni(II) ions (14.40 µg/mL after 4 days). Molecular docking analysis revealed the interaction modes of compounds 1-2 with UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) and dihydrofolate reductase (DHFR) in bacteria, which involved hydrophobic, stacking, hydrogen bonding, and halogen bonding interactions. Potential antibacterial mechanisms of compounds 1-2 were proposed. [Display omitted] [ABSTRACT FROM AUTHOR]

Two new compounds namely [Zn(L1)phen] 3 1 and Ni(L1)phen(MeOH) 2 (L1 = 3, 5-dichlorosalicylaldehyde thiosemicarbazone) were synthesized by the slow evaporation method at room temperature. The structure of ligand L1 was determined using 1H NMR and 13C NMR spectra. X-ray single crystal diffraction analysis revealed that compounds 1 – 2 can form 3D supramolecular network structures through π ··· π stacking and hydrogen bonding interactions. The DFT calculation shows that the coordination of ligand and metal is in good agreement with the experimental results. Hirshfeld surface analysis revealed that H...H and Cl...H interactions were the predominant interactions in compounds 1 – 2. Energy framework analysis indicated that dispersion energy played a dominant role in the energy composition of compounds 1 – 2. The inhibitory effects of compounds 1 – 2 against Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA) were tested using the paper disk diffusion method (1 : E. coli: 18 mm, MRSA: 17 mm, 2 : E. coli: 15 mm, MRSA: 16 mm). Ion releasing experiments were conducted to assess the ion release capacity of compounds 1 – 2 (Zn2+, 4 days, 38.33 µg/mL; Ni2+, 4 days, 29.12 µg/mL). Molecular docking demonstrated the interaction modes of compounds 1 – 2 with UDP- N -acetylenolpyruvoylglucosamine reductase (MurB) and dihydrofolate reductase (DHFR) in bacteria, involving hydrophobic, stacking, hydrogen bonding and halogen bonding interactions. The generation of reactive oxygen species (ROS) in bacteria under the presence of compounds 1 – 2 were evaluated using a fluorescent dye known as dichlorodihydrofluorescein diacetate (DCFH-DA). Potential antibacterial mechanisms of compounds 1 – 2 were proposed. [Display omitted] • Two new compounds [Zn(L1)phen] 3 1 and Ni(L1)phen(MeOH) 2 were synthesized under room temperature. • Compounds 1 – 2 were both extended into a 3D supermolecule network structure via π ··· π stacking and hydrogen bonding interactions. • Compounds 1 – 2 were both potential antibacterial bacterial for E. coli and MRSA (1 : E. coli: 18 mm, MRSA: 17 mm, 2 : E. coli: 15 mm, MRSA: 16 mm). • Molecular docking of protein and DNA for compounds 1 – 2 were investigated. • The potential antibacterial mechanism of compounds 1 – 2 was proposed via combining with theoretical calculation and experimental results. Two new compounds namely [Zn(L1)phen] 3 1 and Ni(L1)phen(MeOH) 2 (L1 = 3, 5-dichlorosalicylaldehyde thiosemicarbazone) were synthesized by the slow evaporation method at room temperature. The structure of ligand L1 was determined using 1H NMR and 13C NMR spectra. X-ray single crystal diffraction analysis revealed that compounds 1 – 2 can form 3D supramolecular network structures through π ··· π stacking and hydrogen bonding interactions. The DFT calculation shows that the coordination of ligand and metal is in good agreement with the experimental results. Hirshfeld surface analysis revealed that H...H and Cl...H interactions were the predominant interactions in compounds 1 – 2. Energy framework analysis indicated that dispersion energy played a dominant role in the energy composition of compounds 1 – 2. The inhibitory effects of compounds 1 – 2 against Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA) were tested using the paper disk diffusion method (1 : E. coli: 18 mm, MRSA: 17 mm, 2 : E. coli: 15 mm, MRSA: 16 mm). Ion releasing experiments were conducted to assess the ion release capacity of compounds 1 – 2 (Zn2+, 4 days, 38.33 µg/mL; Ni2+, 4 days, 29.12 µg/mL). Molecular docking demonstrated the interaction modes of compounds 1 – 2 with UDP- N -acetylenolpyruvoylglucosamine reductase (MurB) and dihydrofolate reductase (DHFR) in bacteria, involving hydrophobic, stacking, hydrogen bonding and halogen bonding interactions. The generation of reactive oxygen species (ROS) in bacteria under the presence of compounds 1 – 2 were evaluated using a fluorescent dye known as dichlorodihydrofluorescein diacetate (DCFH-DA). Potential antibacterial mechanisms of compounds 1 – 2 were proposed. [ABSTRACT FROM AUTHOR]

• A novel coordination polymer photocatalyst [Zn(FDPTH)(bpy)] 1 (FDPTH = 4,4′-hexafluoroisoprorylidene-diphthalhydrazidate, bpy = 2,2′-bipyridine) with 2D supramolecular layer was obtained. • FDPTH ligands derived from the hydrothermal in situ acylation reactions. • Compound 1 is a potential visible light catalyst. • The mechanism of photocatalytic reaction is studied deeply. Under the hydrothermal conditions, a novel visible-light-driven coordination polymer photocatalyst [Zn(FDPTH)(bpy)] 1 (FDPTH = 4,4′-hexafluoroisoprorylidene-diphthalhydrazidate, bpy = 2,2′-bipyridine) was luckily obtained for the first time. Note that FDPTH derived from the hydrothermal in situ acylation reactions between 4,4′-(hexafluoroisopropylidene)diphthalic anhydride (6-FDCA) and N 2 H 4 ⋅H 2 O. X-ray single-crystal diffraction analysis revealed that the FDPTH ligands exhibit a μ 3 -bridging mode in compound 1 , which link Zn(II) centers into a 1D chained structure with auxiliary ligand. The crystal packing of the synthesized compound was further analyzed using Hirshfeld surface analysis (HSA) to assess the interactions between the crystal packings. The photocatalysis analysis indicates that compound 1 is a potential visible-light-driven photocatalyst. The degradation follows a pseudo-first-order kinetic character and the efficiency has been well preserved after five continuous experimental runs. Trapping radical experiment turned out that the ·OH are active species in the catalytic reaction. The band position of compound 1 was elucidated via UV–vis absorbance spectra and Mott-Schottky plot. Also, the photocatalytic degradation mechanism has been proposed. [Display omitted] [ABSTRACT FROM AUTHOR]