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The photochemical generation of nicotinamide cofactor 1,4-NADH, facilitated by inorganic photosensitizers, emerges as a promising model system for investigating charge transfer phenomena at the interface of semiconductors and bacteria, with implications for enhancing photosynthetic biohybrid systems (PBSs). However, extant semiconductor nanocrystal model systems suffer from achieving optimal conversion efficiency under visible light. This study investigates quasi-one-dimensional CdS nanorods as superior light absorbers, surface modified with catalyst Cp*Rh(4,4'-COOH-bpy)Cl2 to produce enzymatically active NADH. This model subsystem facilitates easy product isolation and achieves a turnover frequency (TOF) of 175 h-1, one of the highest efficiencies reported for inorganic photosensitizer-based nicotinamide cofactor generation. Charge transfer kinetics, fundamental for catalytic solar energy conversion, range from 106 to 108 s-1 for this system highlighting the superior electron transfer capabilities of NRs. This model ensures efficient cofactor production and offers critical insights into advancing systems that mimic natural photosynthesis for sustainable solar-to-chemical synthesis.

In this study, we introduce a novel indole‐containing pyridine‐based Schiff base, (E)‐2‐({[bis(pyridin‐2‐yl)methylidene]hydrazin‐1‐ylidene}methyl)‐1H‐indole, C20H15N5 (2‐DPHI), and its cadmium(II) complex poly[[2‐({[bis(pyridin‐2‐yl)methylidene]hydrazin‐1‐ylidene}methyl)‐1H‐indole]di‐μ‐chlorido‐cadmium(II)], [CdCl2(C20H15N5)]n (pCd2), as potential anticancer agents. The Schiff base was synthesized by reacting dipyridylmethanone hydrazone with indole‐2‐formaldehyde, while the cadmium complex was prepared by combining CdCl2 and 2‐DPHI in methanol at room temperature. Both compounds were evaluated for their cytotoxicity against three human cancer cell lines (A375, A549 and HeLa) and a normal cell line (HFF‐1). The ligand 2‐DPHI exhibited notable antitumour activity, with an IC50 value of 12.22 µM against A375 and 15.17 µM against A549 after 48 h, while the pCd2 complex showed an even stronger inhibition of A375 cells, with an IC50 value of 4.88 µM, outperforming both 2‐DPHI and CdCl2. Both compounds demonstrated lower toxicity towards normal cells compared to cancer cells. The structures of 2‐DPHI and pCd2 were fully characterized using single‐crystal X‐ray diffraction, elemental analysis, high‐resolution mass spectrometry and FT–IR, 1H NMR, 13C NMR and UV–Vis spectroscopy. [ABSTRACT FROM AUTHOR]

A new cadmium complex with a flexible imidazolinethione ligand has been successfully synthesized. The ligand acts as a bidentate chelating molecule, resulting in the structure being a monomer. In this monomer, cadmium has an octahedral geometry coordinated by four sulfur atoms from two mbit ligands where mbit = 3,3'-methylenebis(1-methyl-1,3-dihydro-2H-imidazole-2-thione) and two oxygen atoms from the DMF molecules. The $ \textrm{ClO}_4^ - $ ClO 4 − anions are uncoordinated and neutralize the positive charge of the cationic complex. The title complex has a good capacity for adsorbing several organic dyes from pollutant solutions. [ABSTRACT FROM AUTHOR]

A new Cd(II) derivative, [Cd(2-Hstp)(Hbipy)2] (1), was obtained hydrothermally by the combination of Cd(NO3)2·4H2O as metal salt, the flexible aromatic carboxylate, 2-sulfoterephthalic acid (2-stp), and the N-donor ancillary ligand, 4,4′-bipyridine (bipy), as organic linker. Single crystal X-ray diffraction analysis revealed the molecular structure of the complex, in which the Cd(II) atoms show a distorted octahedral geometry. In the asymmetric unit, both the carboxylate and the N-donor connector bridge pairs of cadmium ions; this ultimately leads to the formation of a set of undulated sheets formed by fused rings comprising six cadmium centers, two bipy, and four 2-stp ligands. Considering each complex as a node, the supramolecular structure can be seen as a 6-c uninodal net of the type pcu, with point symbol {412.63} and vertex symbol [4.4.4.4.4.4.4.4.4.4.4.4.*.*.*]. The Cd(II) derivative endowed the material with moderate luminescent properties. Finally, the molecular geometry of 1 has been studied by DFT computation applying the B3LYP/def2-SVP level of theory. [ABSTRACT FROM AUTHOR]

The reaction of cadmium iodide with 3-amino­pyrazole (3-apz) in ethano­lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[di­iodido­cadmium(II)]-bis­(μ-3-amino-1H-pyrazole)-κ²N²:N³;κ²N³:N²], [CdI2(C3H5N3)2]n or [CdI2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, an iodide anion and a 3-apz mol­ecule. The Cd2+ cations are coordinated by two iodide anions and two 3-apz ligands, generating trans-CdN4I2 octa­hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand molecules and iodide anions of neighboring chains are linked through inter­chain hydrogen bonds into a di-periodic network. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative quantitative contributions of the weak inter­molecular contacts. [ABSTRACT FROM AUTHOR]

Cadmium (Cd2+) is a toxic heavy metal that is widespread throughout the environment. It is a subject of interest to environmental scientists because of its toxicity to plants, animals, and humans. The current work aims to evaluate the effects of Cd2+ on the production of phenolic compounds and morphological, physiological and biochemical responses of Lupinus albus L. plants exposed to Cd2+ at 0, 10, 20, 50, 100, and 150 μM CdCl2 for 7 days. Cd2+ induced negative effect on growth especially at the dose of 150 µM. Cd2+ also induced chlorosis and reduced photosynthetic activity. Besides, the metal increased the level of malondialdehyde (MDA). Under Cd2+ toxicity (50, 100, and 150 µM), the superoxide dismutase (SOD) and catalase (CAT) activities were increased or not significantly affected, while at 150 µM Cd2+ affected the activity of these enzymes. At the highest Cd2+ level (150 µM), proline and total polyphenol and flavonoid contents were markedly increased in leaves and roots of L. albus. Our results suggest that L. albus plants produced phenolic compounds with reducing capacity as a selective mechanism triggered by the highest activity of Cd2+. [ABSTRACT FROM AUTHOR]

The single crystals of bimetallic thiocyanate ligands, namely manganese cadmium thiocyanate (MCTC), zinc cadmium thiocyanate (ZCTC), manganese mercury thiocyanate dimethylsulphoxide (MMTD), and cadmium mercury thiocyanate dimethylsulphoxide (CMTD), are cultivated through the utilization of slow solvent evaporation and gradual cooling methodologies. Through the utilization of optical microscopic techniques such as field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and epifluorescence, a state-of-the-art methodology extensively employed in the realms of biochemical, medical, and chemical research, we delve into the examination of growth mechanisms and surface topographies. It is additionally employed in LED, fluorescent, and various other luminous sources. The FESEM analysis of MCTC elucidates the manifestation of an extended dendritic growth pattern, which arises from the oscillation of the Mn and Cd metal ligands when connected by thiocyanate (SCN) bridges. The presence of three notable mounds exhibiting cavities within the multi-component thin film coating (MCTC) has been duly ascertained through the utilization of atomic force microscopy (AFM) imagery. The analysis of the histogram unveiled that the average diameter exhibited an augmentation concomitant with the alteration in the breadth of the distribution throughout the process of growth. [ABSTRACT FROM AUTHOR]

A series of Cd(II) complexes, [(PPh3)2Cd(SCOf)2] (1), [PPh4]2[Cd(SCOf)2(μ-Br)]2 (2), [(PPh3)2Ag(μ2-SCOf)2Cd(SCOf)] (3), Na2[(PPh3)Cd(MeOH)(SCOf)3]2 (4a) and Na2[(PPh3)Cd(SCOf)3]2.C7H8 (4b) (Where SCOf = furan-2-thiocarboxylate), have been synthesized and characterized by single crystal X-ray analysis and other spectroscopic techniques. Complexes 1 and 2 show distorted tetrahedral and distorted trigonal bipyramidal geometries around Cd(II), respectively. In the case of 3, Cd(II) exhibits a trigonal prismatic structure, whereas, Ag(I) is at the center of a distorted tetrahedron. Complex 4, has a trigonal pyramidal geometry, hitherto unknown for a Cd(II) center. The catalytic activities of complexes for the synthesis of dihydropyrimidinone have been investigated. Out of four complexes, complex 4 is the most efficient catalyst for the one-pot multicomponent Biginelli-type coupling toward the synthesis of dihydropyrimidinone. Excellent yields of the desired products were obtained with very low catalyst loadings (1 mol%). With a few examples, the versatility and scope of the method have also been demonstrated. The catalysts were also tested for their recyclability. [ABSTRACT FROM AUTHOR]

A series of zinc(II) thioamidate complexes [Zn{SC(iPr)NR}2]n for R = iPr (n = 2) (2), tBu (3) (n = 1), Ph (4) (n = 2) and Cy (5) (n = 2) and one cadmium(II) thioamidate complex [Cd{SC(iPr)NtBu}2]3, (6), were designed and synthesised as single-source precursors for AACVD ZnS and CdS. Solid-state structures of all four zinc(II) compounds revealed distorted tetrahedral or trigonal bipyramidal geometries, with varying tendencies for dimeric association, mediated by {Zn–S} bridging bonds. The thermogravimetric analysis identified the {tBu} derivertive, 3, as the most promising precursor based on its low decomposition onset (118 °C) and clean conversion to ZnS. This was attributed to the greater availability of β-hydrogen atoms promoting the pyrolysis mechanism. The corresponding cadmium thioamide 6 was found to crystallise as a trimetallic molecule which lacked the thermal stability to be considered viable for AACVD. Hence, 3 was used to deposit ZnS thin films by AACVD at 200–300 °C. Powder X-ray diffraction confirmed phase-pure growth of hexagonal wurtzite ZnS, with approximate crystallite sizes of 15–20 nm. Scanning electron microscopy revealed densely packed spherical nanoclusters. The morphology and crystallinity were most consistent for depositions between 250–300 °C. Energy dispersive X-ray spectroscopy indicated slightly sulfur-deficient stoichiometries. [ABSTRACT FROM AUTHOR]

Three mononuclear nickel(II), cadmium(II) and zinc(II) complexes, [NiL2]·2CH3OH·H2O (1), [CdI2(HL)]·CH3OH (2) and [ZnL2] (3), have been synthesized from 3-hydroxy-4-methoxy-N'-[(Z)-(pyridin-2-yl)methylidene]benzohydrazide (HL) by microwave irradiation method. All complexes were characterized by CHN elemental analyses and infrared spectra. Structures of the complexes were further studied by single crystal X-ray determination, which reveals that the Ni and Zn atoms in complexes 1 and 3 are in octahedral coordination, and the Cd atom in complex 2 is in square pyramidal coordination. The biological activity of the complexes on the bacterial strains Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa and Escherichia coli was evaluated. As a result, the zinc complex has interesting antibacterial activities. [ABSTRACT FROM AUTHOR]

The aim of this work is to study the transformation of priority pollutants compounds, i.e., of Pb and Cd in soils with different buffer capacity and pollution level. The object of study is southern chernozem (Haplic Chernozem), calcareous, heavy loamy, collected in a virgin site in the Rostov-on-Don region, the layer 0–20 cm. Lead and Cd nitrates were added separately in doses of 2, 5, 10 approximately permissible concentration (APC) of metal (130 mg/kg for Pb and 2 mg/kg for Cd) into soil samples of the model experiment containing quartz sand in the ratios 1 : 0.25, 1 : 0.5, 1 : 0.75 of the soil mass. The buffer capacity of soils in relation to Pb and Cd was assessed according to the method of V.B. Il'in (1995), based on the content of physical clay, organic matter, carbonates, R2O3, and pH. The ability of soils to firmly bind Pb and Cd was studied proceeding from the results of fractional group composition of metals using a combined fractionation scheme. In unpolluted heavy loamy Haplic Chernozem, the buffer capacity of soils in relation to Pb and Cd is high and is ensured by strong retention of metals by silicates and clay minerals (50–64% of the total fractions). Dilution of the initial soil with quartz sand reduces its buffer capacity from high to medium and low. When soil is contaminated, organic matter plays the most active role in the interaction with Pb; and Fe–Mn oxides are most important in the case of Cd. With a decrease in soil buffer capacity and growing pollution, the group of loosely bound compounds increases by 6–54%, mainly due to complex compounds in the case of Pb, and due to exchangeable and specifically sorbed by Fe–Mn oxides in the case of Cd. At the application dose of 10 APC Pb, the soil buffer capacity changes from low to very low. The data obtained are important for predicting and normalizing pollution of soils with different physicochemical properties. [ABSTRACT FROM AUTHOR]

The geometry optimization, natural bond orbital analysis, and vibrational analysis of Cadmium Nicotinate (CdN) were performed using the density functional B3LYP level with a LANL2DZ basis set. Transfer of electrons from the lone pair oxygen in COO− to the antibonding orbital of the O-H bond results in the formation of hydrogen bonds, which results in the most interesting biological properties, according to natural bond orbital analysis. The red shift in wavenumber has been confirmed by intramolecular O-H...O hydrogen bonding interactions and the water group coordinated to the central metal cadmium via oxygen atoms. UV spectral analysis, on the other hand, reveals the n→π* transition due to its strong peak in absorption spectra, demonstrating its biological activity. The MEP and Fukui Functions are used to represent the molecule's reactive region, which remains more electrophilic around the oxygen atoms. DOS spectral analysis is used to investigate the molecular orbital contributions. The Electron Localization Function (ELF) and the Local orbital locator (LOL) were used to conduct topological studies on CdN. To investigate distinct covalent and non-covalent interactions, Hirshfeld surface analysis and reduced density gradient analysis were used. Molecular docking studies were used to investigate ligand-protein interactions and ADME parameter analysis and the Lipinski rule for the CdN molecule confirmed that the compound has good drug-like properties and could be developed as an antifungal drug in the future. [ABSTRACT FROM AUTHOR]

An unprecedented and direct PS‐MS (paper spray ionization mass spectrometry) method was proposed for the detection of native peptides, that is, glutathiones (GSHs), homoglutathiones (hGSHs), and phytochelatins (PCs), in basil (Ocimum basilicum L.) roots before and after cadmium exposure. The roots were submitted to cold maceration followed by sonication with formic acid as the extractor solvent for sample preparation. PS‐MS was used to analyze such extracts in the positive mode, and the results allowed for the detection of several GSHs, hGSHs, and PCs. Some of these PCs were not distinguished in the control samples, that is, basil roots not exposed to cadmium. Other PCs were noticed in both types of roots, uncontaminated and cadmium‐contaminated, but the intensities were higher in the former samples. Moreover, long‐time exposure to cadmium stimulated the formation of some of these PCs and their cadmium complexes. The results, therefore, provided some crucial insights into the defense mechanism of plants against an external stress condition due to exposure to a toxic heavy metal. The present study represents a promising alternative to investigate other crucial physiological processes in plants submitted to assorted stress conditions. [ABSTRACT FROM AUTHOR]

The reaction of cadmium iodide with 3-amino­pyrazole (3-apz) in ethano­lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[di­iodido­cadmium(II)]-bis­(μ-3-amino-1H-pyrazole)-κ²N²:N³;κ²N³:N²], [CdI2(C3H5N3)2]n or [CdI2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, an iodide anion and a 3-apz mol­ecule. The Cd2+ cations are coordinated by two iodide anions and two 3-apz ligands, generating trans-CdN4I2 octa­hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand mol­ecules and iodide anions of neighboring chains are linked through inter­chain hydrogen bonds into a di-periodic network. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative qu­anti­tative contributions of the weak inter­molecular contacts. [ABSTRACT FROM AUTHOR]

ABSTARCT: A new mesomorphic compartmental [N2O2] donor Schiff base ligand [H2L] has been synthesized and one corresponding polymeric cadmium(II) complex of the type [Cd-L]n {H2L = 4,6-bis((E)-1-(octadecylimino)ethyl) benzene-1,3-diol} is prepared by direct reaction of metal ion with ligand. Both the ligand and its Cd-complex do exhibit mesomorphic properties. The IR spectrum of the ligand clearly reveals that the ligand acts as a bi-negative tetradentate donor through the two sets of phenolate oxygen and azomethine nitrogen. Mesomorphic behavior of these compounds are investigated with the help of polarizing optical microscopy (POM) and differential scanning calorimetry (DSC). The organization of the ligand and complex molecules in the mesophase are investigated by X-ray diffraction techniques. The Schiff base ligand and its Cd-complex shows plastic columnar mesophase (Colp) at ∼82 and ∼86 °C, respectively. The polymeric Cd-complex is blue light emitter with a broad emission maximum at ∼475 nm on excitation at 380 nm. [ABSTRACT FROM AUTHOR]

The document is a contents list for the journal "Dalton Transactions: An International Journal of Inorganic Chemistry." It features articles and papers on a wide range of topics, including organometallics in molecular junctions and the synthesis of different compounds and their properties. The journal aims to promote the chemical sciences and reinvest its profits into the chemistry community. One of the articles, titled "Fedushkin," is a scientific journal published by The Royal Society of Chemistry in 2024. It provides valuable research and findings on various aspects related to the subject of Fedushkin, which may be of interest to library patrons conducting research in this field. [Extracted from the article]

A new 3D metal–organic frameworks [Cd6(L)4(bipy)3(H2O)2·H2O] (1) was gained by employing Cd(II) and organic ligand [H3L = 4,4′,4′′-(benzene-1,3,5-triyltris(oxy))tribenzoic acid)benzene acid; bipy = 4,4′-bipyridine] in the solvothermal condition, which has been fully examined via single-X ray diffraction, FTIR and elemental analysis and so on. Using natural polysaccharides hyaluronic acid (HA) and carboxymethyl chitosan (CMCS) as raw materials, we successfully prepared HA/CMCS hydrogels and observed their internal micromorphology by scanning electron microscopy. Using doxorubicin (Dox) as a drug model, we synthesized a novel metal gel particle loaded with doxorubicin, and their encapsulation and release effects were studied using fluorescence spectroscopy, followed by further investigation of their components through thermogravimetric analysis. Based on this, the therapeutic effect on leukemia was evaluated. Finally, an enhanced learning method for automatically designing new ligand structures from host ligands was proposed. Through generative modeling and molecular docking simulations, the biological behavior of the host and predicted cadmium complexes was extensively studied. [ABSTRACT FROM AUTHOR]

Three new d8- and d10-configuration based 1,1′-bis-(diphenylphosphino)ferrocene (dppf) appended thiosquarates complexes with general composition [M(mtsq)2dppf] (M = Ni2+ (NiL2); Zn2+ (ZnL2) and Cd2+ (CdL2)) (mtsq = 3-ethoxycyclobutenedione-4-thiolate) have been synthesized and characterized spectroscopically as well as in case of NiL2 by single crystal X-ray diffraction technique. The single crystal X-ray analysis reveals square planar geometry around Ni(II) in NiL2, where Ni(II) coordinates with two sulfur centres of two mtsq ligands in monodentate fashion and two phosphorus of a dppf ligand in chelating mode. The supramolecular architecture of NiL2 is sustained by intermolecular C–H⋯O interactions to form one-dimensional chain. Further, the application of these newly synthesized complexes as sensitizers and co-sensitizers/co-absorbents with ruthenium based N719 sensitizer in dye-sensitized solar cells (DSSCs) have been explored. The DSSC set-up based on NiL2 offers best photovoltaic performance with photovoltaic efficiency (η) 5.12%, short-circuit current (Jsc) 11.60 mA cm−2, open circuit potential (Voc) 0.690 V and incident photon to current conversion efficiency (IPCE) 63%. In co-sensitized DSSC set-up, ZnL2 along with state-of-the-art N719 dye displays best photovoltaic performance with η 6.65%, Jsc 14.47 mA cm−2, Voc 0.729 V and IPCE 69%, thereby showing an improvement by 15.25% in photovoltaic efficiency in comparison to the photovoltaic efficiency of N719 sensitized DSSC set-up. Variation in co-sensitization behaviour have been ascribed to the differences in the excited state energy level of co-sensitizers. The ZnL2 and CdL2 have a higher energy level position than N719 dye, allowing efficient electron transfer to N719 during light irradiation, while excited state of NiL2 is lower than N719 dye, preventing photoexcited electron transfer to N719, resulting in its lowest overall efficiency among the three co-sensitized DSSC setups. [ABSTRACT FROM AUTHOR]

New coordination compounds made of two novel tetrazole and C,N‐bipyrazole ligands, 2‐(3,5,5′‐trimethyl‐1′H‐[1,3′‐bipyrazol]‐1′‐yl)acetonitrile (L1), and 1′‐((1H‐tetrazol‐5‐yl)methyl)‐3,5,5′‐trimethyl‐1′H‐1,3′‐bipyrazole (HL2), were prepared and fully characterized by spectroscopic techniques. Their crystal structures were identified by single‐crystal X‐ray diffraction revealing mononuclear complexes: [Ni(L1)3](ClO4)2 (1), [Cd(L1)2Cl2] (2), [Cu(HL2)(L2)]ClO4 (3), [Cu(L2)2] (4) and a dinuclear complex [Co2(HL2)(L2)Cl3] (5) comprising CoII ions in octahedral and tetrahedral surrounding within the same unit. Noticeably, 3 and 4 show different architectural structures due to ligand deprotonation as well as the effect of the counter anion. All compounds demonstrated antimicrobial activity against Gram (+) bacteria Listeria innocua and Staphylococcus aureus, as well as Gram (−) bacteria such as Escherichia coli and Pseudomonas aeruginosa, and antifungal activity against pathogenic fungi Geotrichum candidum, Aspergillus niger, and Penicillium crustosum. Interestingly, a high inhibition activity of 97 % was reached for 5 with a low concentration of only 81.1 μmol/L against Fusarium oxysporum f. sp. Albedinis, which is commonly damaging palm trees crops. [ABSTRACT FROM AUTHOR]

New cadmium 2,3,4,5-tetrafluorobenzoate (6HTfb) and 2,3,5,6-tetrafluorobenzoate (4Htfb) complexes, [Cd(6HTfb)(H2O)3]n·(6HTfb)·2nH2O (I), [Cd3(Phen)2(6HTfb)6] (II, Phen = 1,10-phenanthroline), [Cd2(Phen)2(4Htfb)4]n·2nH2O (III), and [Cd(Phen)2(4Htfb)2] (IV), were synthesized. Analysis of the obtained results and published data demonstrated that a decrease in the number of fluorine substituents is unfavorable for the formation of coordination polymers comprising stacked alternating fluorinated and non-fluorinated aromatic moieties. In the case of 2,4,5-trifluorobenzoate complex, a typical trivial structure of the binuclear cadmium complex with ligand-shielded metal core is formed. The synthesis of 2,3,4,5- and 2,3,5,6-tetrafluorobenzoate complexes produced an intermediate situation and demonstrated that the structure of complex formation products is affected by not only the number, but also the positions of fluorine substituents. Using quantum chemical calculations, it was shown that the formation of coordination polymers requires a molecular precursor with a Chinese lantern structure stable in solutions, while the formation of unusual flattened binuclear complexes with additionally coordinated water molecules requires doubly bridged binuclear complexes able to switch to a conformation with exposed coordinatively unsaturated metal centers. [ABSTRACT FROM AUTHOR]

The Сd(II) complexes with redox amphoteric 2,6-di-(tert-butyl)-4-((2-hydroxyphenyl)imino)cyclohexa-2,5-dienone ligands L1 and L2 (adducts I, II, and III) are synthesized. The structures of coordinated complexes I, II, and III are determined by X-ray diffraction (XRD) (CIF files CCDC nos. 1838319 (II) and 1838310 (III)) and confirmed by the 1Н, 13С, and 113Cd NMR spectroscopy (for complexes I and III) and IR spectroscopy data. [ABSTRACT FROM AUTHOR]

In this study, we synthesized two coordination complexes based on pyrazole-based ligands, namely 1,5-dimethyl-N-phenyl-1H-pyrazole-3-carboxamide (L1) and 1,5-dimethyl-N-propyl-1H-pyrazole-3-carboxamide (L2), with the aim to investigate bio-inorganic properties. Their crystal structures revealed a mononuclear complex [Ni(L1)2](ClO4)2 (C1) and a dinuclear complex [Cd2(L2)2]Cl4 (C2). Very competitive antifungal and anti-Fusarium activities were found compared to the reference standard cycloheximide. Additionally, L1 and L2 present very weak genotoxicity in contrast to the observed increase in genotoxicity for the coordination complexes C1 and C2. [ABSTRACT FROM AUTHOR]

A novel pteridine-hydroxyphenyl-chalcone ligand (HPCLMH = hydroxyphenyl chalcone of 6-acetyl-1,3,7-trimethyllumazine) was synthesized and, once it was spectroscopically characterized, its behavior as a ligand was studied by the synthesis of a series of Cu(I), Cu(II), Ag(I), Cd(II), Zn(II) and Re(II) complexes. Once the metallic complexes have been synthesized and their purity was been established, they were characterized by means of analytical techniques (elemental analysis and TG) and spectral methods (IR, MS and RMN (1H, 13C, DEPT, HSQC)). The molecular structure of the ligand was designed such that the coordination ability through 6- acetyl-1,3,7- trimethyllumazine atoms was enhanced with a new O31 base atom of the keto-ethylene group -CO-CH=CH-. Thus, the coordination of this organic ligand can occur via the five heteroatoms N1b, N4b, O2a, O4a, and O31. Experimental data indicate that neither the carbonyl oxygen atom O2a nor the nitrogen atom N1b are involved in the coordination to the metal. [ABSTRACT FROM AUTHOR]

The experimental study of the DNA interaction with three cadmium coordination compounds [Cd(phen)3](CH3CO2)2, [Cd(phen)2(H2O)2](CH3CO2)2, and [Cd2(phen)4(H2O)2](CH3CO2)4 was carried out using spectrophotometry, viscosity, and dynamic light scattering methods. The role of the solution ionic strength (concentration of NaCl) was analyzed. All compounds can penetrate (fully or partly) to the major or minor DNA grooves. It was shown that, in addition to the important role of electrostatic interactions in the formation of the complex, intercalation of the 1,10-phenanthroline ligand occurs for compounds [Cd(phen)2(H2O)2](CH3CO2)2 and [Cd2(phen)4(H2O)2](CH3CO2)4. Compound [Cd(phen)3](CH3CO2)2 binds to DNA externally. The coordination bond between cadmium and DNA was formed in DNA complexes with [Cd2(phen)4(H2O)2](CH3CO2)4. Preliminary computer modeling of the DNA interaction with the compounds used was performed. [ABSTRACT FROM AUTHOR]

We report a synthesis of a series of molecular compounds and coordination polymers of Zn2+, Mn2+ Cd2+, Eu3+, and Tb3+ with 4-allyl-2,3,5,6-tetrafluorobenzoic acid (4-Afb) anions and 1,10-phenanthroline with compositions [Zn(H2O)(phen)(4-Afb)2] (1), [Mn(H2O)(phen)(4-Afb)2]n·nH2O (2), [Cd(H2O)(phen)(4-Afb)2]n (3), [Cd(phen)(4-Afb)2]n (4), [Ln2(phen)2(4-Afb)6] (Ln = Eu 5Eu; Tb 5Tb). It is shown that the obtained cadmium coordination polymers have various compositions and structures, depending on crystallization conditions. The prepared compounds are characterized by single-crystal XRD, powder XRD, IR spectroscopy, and CHN analysis. Noncovalent interactions are analyzed using the Hirshfeld surface analysis. It is determined that the crystal packings is mainly stabilized by π⋯π, C–H⋯F, and C–F⋯π interactions. The photoluminescent properties of the 5Eu and 5Tb complexes are studied. It is shown that the structure-forming effects of non-covalent "arene–perfluoroarene" interactions can be possibly used for preorganizing reactive functional groups in the crystal. [ABSTRACT FROM AUTHOR]

A Schiff base ligand, 3-((6-amino-1,6-dihydropyridin-2-yl)imino)indolin-2-one, was synthesized by condensing isatin with 2,6-diaminopyridine in this study. Elemental analysis, NMR spectroscopy, and infrared spectroscopy enabled confirmation of the structure of the pyridine incorporated ligand. Additional coordination compounds of this ligand with Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) metals were synthesized with metal-to-ligand proportions verified through trace elemental examinations using CHN. Various spectroscopic techniques including UV-visible absorption spectrophotometry, IR spectrophotometry, electrical conductivity quantifications, melting point determinations, and magnetic susceptibility analyses facilitated characterization of the produced complexes. The antimicrobial potential of the organic ligand and inorganic complexes was screened against Bacillus subtilis and Staphylococcus aureus bacterial strains through the agar disc diffusion technique. Both the uncoordinated ligand and metal-ligand coordination compounds displayed appreciable antibacterial effects on the tested microorganisms. Tetrahedral configurations were proposed for all prepared complexes based on combined analytical and spectroscopic evidence. [ABSTRACT FROM AUTHOR]

Background. The synthesis of metal complexes containing ligands with N and O-donating centers and their studies solve the problem of competitive coordination in coordination chemistry and are important for their implementation as fluorescent, antimicrobial, fungicidal herbicides and biostimulants. Purpose: obtaining metal complexes containing 1,10-phenanthroline, as well as determining the structure and physicochemical properties of the synthesized compound. Methodology. X-ray crystallography performed on an Xcalibur R Oxford Diffraction automated diffractometer at room temperature as the primary method. Originality. For the first time, a new crystal structure and molecular characteristics of a new mixedligand complex have been obtained. Findings. The complex compound [(CH3COO)2(C12H8N2)2Cd](2CH3COOH·2H2O) was synthesized from cadmium acetate, phenanthroline ligand and acetic acid. Its structure was determined using X-ray diffraction. [ABSTRACT FROM AUTHOR]

Exciton-phonon coupling (EXPC) plays a key role in the optoelectronic properties of semiconductor nanocrystals (NCs), but a microscopic picture of EXPC is still lacking, particularly regarding the magnitude and scaling with NC size, the dependence on phonon frequency, and the role of the NC surface. The computational complexity associated with accurately describing excitons and phonons has limited previous theoretical studies of EXPC to small NCs, noninteracting electron-hole models, and/or a small number of phonon modes. Here, we develop an atomistic approach for describing EXPC in NCs of experimentally relevant sizes. We validate our approach by calculating the reorganization energies, a measure of EXPC, for CdSe and CdSe-CdS core-shell NCs, finding good agreement with experimental measurements. We demonstrate that exciton formation distorts the NC lattice primarily along the coordinates of low-frequency acoustic modes. Modes at the NC surface play a significant role in smaller NCs while interior modes dominate for larger systems.

The polycarboxylate superplasticizer with a multi‐armed structure (multi‐armed‐PCE) was synthesized via RAFT polymerization of pentaerythritol triacrylate, acrylic acid, macro‐monomer polyethylene glycol ether (GPEG) and a certain amount of β‐cyclodextrin esterified by maleic anhydride (MA‐β‐CD). The precise structure of the multi‐armed‐PCE was characterized by NMR, FTIR, and GPC. Benefitting from the stronger steric hindrance effect provided by the multi‐armed topology and MA‐β‐CD side chains, the polymer exhibited efficient dispersion and fluidity retention properties. As a result, the water reduction rate of the polymer multi‐armed‐PCE can reach 32.5% under the condition of 0.28% dosage. Compared with comb‐like PCE‐B, the cement paste containing multi‐armed‐PCE exhibited better fluidity retention of 2 hours. Moreover, the multi‐armed‐PCE can significantly increase the mechanical strength of cement hydration products, which can provide potential prospect for the design of high‐strength concrete products. [ABSTRACT FROM AUTHOR]

The present study focuses on the electrochemical performance of polyethylene oxide (PEO)-polymethyl methacrylate (PMMA) blended plasticized nanocomposite solid polymer electrolytes (BPNSPEs) amid cadmium bromide (CdBr2) as a dopant salt along with a cerium oxide (CeO2) nanofiller. Incredibly thin nanofilms of BPNSPE were signalized through distinct methods of working in characterization studies, such as X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), ultraviolet-visible spectroscopy and scanning electron micrography (SEM). The X-ray diffractograms (XRDs) confirmed the formation of the polymer electrolyte (PE) as well as a decrease in the degree of crystalline characteristics in the BPNSPE sample, and the particle dimension was calculated via the Debye–Scherer equation. The structural changes and formation of complexes were inspected by Fourier-transform infrared spectroscopy (FT-IR), and ocular absorbance scrutiny was accomplished by ultraviolet visible spectroscopy, whereas the morphological structure was interpreted by scanning electron microg-graphical images. The existing work is intended to increase the awareness of the significance of CeO2 nanofillers with the BPNSPE arrangement, which is suitable for batteries and ionic devices. [ABSTRACT FROM AUTHOR]

The reaction of methyl anthranilate with 2-methylphenyl-iso-selenocyanate in boiling absolute ethanol affords a new compound: 3-(2-methylphenyl)-2-selenoxo-2,3-dihydroquinazolin-4(1Н)-one (HL). Free ligand HL, which is selone, is preliminarily transformed into the corresponding sodium selenolate [C15H11N2OSeNa] (I), which is then used without isolation in the reaction with cadmium chloride. This reaction leads to the formation of complex [Cd2(μ-L)2(L)2(C2H5OH)2] (II). The structures of the compounds are determined by X-ray diffraction (XRD) (CIF files CCDC nos. 2142342 (НL) and 2246014 (II)) and NMR spectroscopy (1Н, 13С, 15N, and 77Se). In the crystal, the molecules of HL form one-dimensional chains due to H...O and H...Se contacts and alternate in the syndiotactic order. Compound II is the centrosymmetric binuclear complex [C64H56Cd2N8O6Se4]. The cadmium atoms in complex II are hexacoordinated by two chelate anionic ligands L–. According to the NMR data, in a DMSO-d6 solution free ligand HL has the selone structure, whereas in cadmium complex II this ligand exists in the selenolate form, which is consistent with the XRD data on the crystal structures of the compounds. [ABSTRACT FROM AUTHOR]

Three new 2D heteronuclear tetracyanonickelate(II) complexes with 4-ethylpyridine (4epy), [Cu(4epy)2Ni(µ-CN)4]n (1), [Zn(4epy)2Ni(µ-CN)4]n (2) and [Cd(4epy)2Ni(µ-CN)4]n (3), were synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, elemental and thermal analyses, single crystal (SC-XRD) and powder X-ray diffraction (PXRD) techniques. The single crystal X-ray analysis reveals that each metal ion (Cu(II), Zn(II), and Cd(II)) is coordinated by two nitrogen atoms from 4epy ligands and four nitrogen atoms from cyanide ligands and Ni(II) ions are coordinated by four carbon atoms from cyanide ligands showing a distorted octahedral and square planar coordination geometries, respectively. The most outstanding features of the complexes are the weak intermolecular C–H⋅⋅⋅Ni interactions between the Ni(II) ion and hydrogen atom of the ethyl group of the 4epy ligand. Adjacent 2D structures are further combined by these C–H⋅⋅⋅Ni interactions, generating a 3D network. The heterogeneous catalytic activity of 3 was investigated for oxidation of some primary and secondary aliphatic or aromatic alcohols; no acid formation was observed in some aromatic alcohols after 24 h and 100% aldehyde selectivity was determined. [ABSTRACT FROM AUTHOR]

Complexes [Cd4L4Cl8]·2H2O (I), ZnLCl2 (II), and PdLCl2·CH2Cl2 (III) (L = chiral derivative of 1,10-phenanthroline bearing diisopropylidene glucose) are synthesized. Single crystals of [Cd4L4Cl8] (IV) are prepared. According to the XRD data, the crystal structure of IV consists of molecules of the tetranuclear complex; the coordination number of two terminal and two central Cd2+ ions is 5 (Cl2N3) and 6 (Cl4N2), respectively. In the structure of IV, the L ligand is a bidentate cyclic ligand; Cl atoms exhibit both bridging and monodentate ligand functions. Complexes I–III are characterized by powder XRD and IR spectroscopy. According to the powder XRD data, I is isostructural to IV. Photophysical properties of solid samples of L, I, II are studied. Compound L exhibits excitation-wavelength dependent emission, the excited state lifetimes varying within nano- and microsecond regions. Complexes I and II exhibit ligand-centered photoluminescence. The luminescence quantum yields are as high as 15%. Cytotoxic properties of L, cadmium chloride, and I–III solutions are studied on the human laryngeal carcinoma cell line Hep2. [ABSTRACT FROM AUTHOR]

Reported herein are the synthesis and crystal chemistry analysis of the Zintl phase Sr21Cd4Sb18. Single crystals of this compound were grown using the Sn-flux method, and structural characterization was carried out using single-crystal X-ray diffraction. Crystal data: Monoclinic space group C2/m (No. 12, Z = 4); a = 18.2536(6) Å, b = 17.4018(5) Å, and c = 17.8979(6) Å, β = 92.024(1)°. The structure is based on edge- and corner-shared CdSb4 tetrahedra, which ultimately form octameric [Cd8Sb22] fragments, where two symmetry-equivalent subunits are connected via a homoatomic Sb–Sb interaction. The electronic band structure calculations contained herein reveal the emergence of a direct gap between the valence and the conduction bands. [ABSTRACT FROM AUTHOR]

Picoline ester of dimethylaminooxime of the (+)-3-carene series (L) and mononuclear complexes [ZnLCl2] (I) and [CdLCl2] (II) have been synthesized. In the structure of the complexes, the Zn2+ and Cd2+ ions coordinate three N atoms of the tridentate cyclic ligand L and two Cl atoms. The Cl2N3 coordination polyhedron of complex I is noticeably distorted. In the structure of complex II consisting of two independent molecules, the coordination polyhedron of one independent molecule is a square pyramid and the other is a trigonal bipyramid. The photophysical properties of solid samples of L, I and II have been studied. The ligand L exhibits emission that depends on the luminescence excitation wavelength. The lifetimes of the excited states of L are in the nanosecond range. Complexes I and II exhibit ligand-centered photoluminescence with luminescence quantum yields reaching 11%. [ABSTRACT FROM AUTHOR]

A novel o-phenyl­enedi­amine (opda)-based cadmium complex, bis­(benzene-1,2-di­amine-κ²N,N′)bis­(benzene-1,2-di­amine-κN)cadmium(II) naphthalene-1,5-di­sulfonate, [Cd(C6H8N2)4](C10H6O6S2), was synthesized. The complex salt crystallizes in the monoclinic space group C2/c. The Cd atom occupies a special position and coordinates six nitro­gen atoms from four o-phenyl­enedi­amine mol­ecules, two as chelating ligands and two as monodentate ligands. The amino H atoms of opda inter­act with two O atoms of the naphthalene-1,5-di­sulfonate anions. The anions act as bridges between [Cd(opda)4]2+ cations, forming a two-dimensional network in the [010] and [001] directions. The Hirshfeld surface analysis shows that the primary factors contributing to the supramolecular inter­actions are short contacts, particularly van der Waals forces of the type HH, OH and CH. [ABSTRACT FROM AUTHOR]

Three new 2D heteronuclear tetracyanonickelate(II) complexes with 4-ethylpyridine (4epy), [Cu(4epy)2Ni(µ-CN)4]n (1), [Zn(4epy)2Ni(µ-CN)4]n (2) and [Cd(4epy)2Ni(µ-CN)4]n (3), were synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, elemental and thermal analyses, single crystal (SC-XRD) and powder X-ray diffraction (PXRD) techniques. The single crystal X-ray analysis reveals that each metal ion (Cu(II), Zn(II), and Cd(II)) is coordinated by two nitrogen atoms from 4epy ligands and four nitrogen atoms from cyanide ligands and Ni(II) ions are coordinated by four carbon atoms from cyanide ligands showing a distorted octahedral and square planar coordination geometries, respectively. The most outstanding features of the complexes are the weak intermolecular C–H⋅⋅⋅Ni interactions between the Ni(II) ion and hydrogen atom of the ethyl group of the 4epy ligand. Adjacent 2D structures are further combined by these C–H⋅⋅⋅Ni interactions, generating a 3D network. The heterogeneous catalytic activity of 3 was investigated for oxidation of some primary and secondary aliphatic or aromatic alcohols; no acid formation was observed in some aromatic alcohols after 24 h and 100% aldehyde selectivity was determined. [ABSTRACT FROM AUTHOR]

Herein, we present the synthesis of two new dicobaloxime complexes, [{ClCo(dmgH)2(4-PyCOO)}2Zn(DMF)2] (1) and [{ClCo(dmgH)2(4-PyCOO)}2Cd(H2O)3(DMF)].4H2O (2) bridged by isonicotinate-Zn(II) and Cd(II) moieties. These complexes were synthesized upon reaction of a monomeric chlorocobaloxime [ClCo(dmgH)2(4-PyCOOH)] with Zn(NO3)2·6H2O and Cd(OAc)2·2H2O in a methanol/DMF solvent mixture. Both complexes are fully characterized by UV-Visible, FT-IR, and NMR (1H and 13C{1H}) spectral studies. The solid-state structures are also determined by single-crystal X-ray crystallography. In complex 1, Zn (II) metal ions reside within a four coordinated distorted tetrahedral geometry (ZnO4) formed by two oxygen atoms of isonicotinate connected to cobaloxime units and two oxygen atoms of DMF molecules. In complex 2, the Cd(II) metal ion exhibited distorted octahedral geometry (CdO6), with two oxygen atoms of isonicotinate that connect to cobaloxime units, one DMF, and three water molecules. The Co(III) metal center of cobaloxime units in both complexes 1 and 2 displayed distorted octahedral geometry with two dmgH units in the equatorial plane whereas chloride ion (Cl−) and the nitrogen atom of isonicotinate occupy the axial coordination sites. The redox behaviour of both complexes was studied by cyclic voltammetry at variable scan rates in deoxygenated DMF/H2O (95 : 5) solution using 0.1 M TBAPF6 as the supporting electrolyte and a glassy carbon (GC) electrode as the working electrode. Both complexes exhibited similar redox properties and two redox couples CoIII/II and CoII/CoI are observed in the reductive scan. Furthermore, complexes are investigated as electrocatalysts for proton reduction in the presence of acetic acid (AcOH) and complex 1 exhibited impressive electrocatalytic activity compared to complex 2 and monomer. The stability study indicated the retention of molecular structural integrity during HER electrocatalytic experiments. [ABSTRACT FROM AUTHOR]

A new mixed anionic compound Cd2TeO3Cl2 with unprecedented [Cd2O6Cl4] octahedral dimers has been synthesized, and millimeter-scale single crystals of Cd2TeO3Cl2 have been grown by the vertical Bridgman method with CdCl2 as the flux. Cd2TeO3Cl2 crystallizes in the centrosymmetric P1¯ (no. 2) space group, and shows a mixed cationic layer structure constituted by distorted [TeO3] motifs, mixed anionic [Cd2O6Cl4] chains, and [Cd2O6Cl4] octahedral dimers. Experimental and theoretical results show that Cd2TeO3Cl2 is a direct band gap compound with an experimental band gap of ∼4.25 eV. Meanwhile, the compound has good optical transmittance in the 3–5 μm atmospheric window. The results indicate that Cd2TeO3Cl2 could be used as a promising mid-IR window material, and could enrich the chemical and structural diversity of oxides. [ABSTRACT FROM AUTHOR]

Three novel heterometallic Ni/Cd coordination compounds [Ni(en)3][CdCl4]∙3dmso (1), [Ni(en)2(dmf)2][CdBr4] (2), and [Ni(en)3]2[CdI4](I)2 (3) have been synthesized through the self-assembly process in a one-pot reaction of cadmium oxide, nickel salt (or nickel powder), NH4X (X = Cl, Br, I), and ethylenediamine in non-aqueous solvents dmso (for 1) or dmf (for 2 and 3). Formation of the one- (1) or three-dimensional (2 and 3) hydrogen-bonded frameworks has been observed depending on the nature of the [CdX4]2− counter-anion, as well as on the nature of the solvent. The electronic structures of [Ni(en)3]2+ and [Ni(en)2(dmf)2]2+ cations were studied at the DFT and CASSCF levels, including the ab initio ligand field theory (AILFT) calculations. The non-covalent intermolecular contacts between the cationic nickel and anionic cadmium blocks in the solid state were investigated by the QTAIM analysis. The mechanism of ligand substitution at the nickel center in [Ni(en)2(dmf)2]2+ was theoretically investigated at the ωB97X-D4/ma-def2-TZVP//DLPNO-CCSD(T)/ma-def2-TZVPP level. The results demonstrate that thermodynamic factors are structure-determining ones due to low energy barriers of the rotation of dmf ligands in [Ni(en)2(dmf)2]2+ (below 3 kcal mol−1) and the reversible transformation of [Ni(en)2(dmf)2]2+ into [Ni(en)3]2+ (below 20 kcal mol−1). [ABSTRACT FROM AUTHOR]

Coordination polymers (CPs) are an assorted class of coordination complexes that are gaining attention for the safe and sustainable removal of organic dyes from wastewater discharge by either adsorption or photocatalytic degradation. Herein, three different coordination polymers with compositions [Ni(HL)(H2O)2·1.9H2O] (1), [Mn3(HL)(L)(μ3-OH)(H2O)(phen)2·2H2O] (2), and [Cd(HL)4(H2O)]·H2O (3) (H3L = 2-(3,5-dicarboxyphenyl)-6-carboxybenzimidazole; phen = 1,10-phenanthroline) have been synthesized and characterized spectroscopically and by single crystal X-ray diffraction. Single crystal X-ray diffraction results indicated that 1 forms a 2D layer-like framework, while 2 exhibits a 3-connected net with the Schläfli symbol of (44.6), and 3 displays a 3D supramolecular network in which two adjacent 2D layers are held by π···π interactions. All three compounds have been used as photocatalysts to catalyze the photodegradation of antibiotic dinitrozole (DTZ) and rhodamine B (RhB). The photocatalytic results suggested that the Mn-based CP 2 exhibited better photodecomposition of DTZ (91.1%) and RhB (95.0%) than the other two CPs in the time span of 45 min. The observed photocatalytic mechanisms have been addressed using Hirshfeld surface analyses. [ABSTRACT FROM AUTHOR]

Four cadmium sulfonate complexes [Cd(L1)2(THU)2]n (HL1 = p-toluenesulfonic acid; THU = thiourea) (1), [Cd(NO3)(L2)(4,4′-bipy)(DMF)]n (HL2 = 8-aminonaphthalene sulfonic acid) (2), {[Cd(Ac)(L3)(4,4′-bipy)(H2O)]·H2O}n (3), {[Cd(4,4′-bipy)2.5(H2O)3](NO3)·(L3)·H2O}n (4) (HL3 = p-aminobenzenesulfonic acid) were synthesized by solvent diffusion at room temperature using a water/methanol solvent system. X-ray crystal structure analysis shows that the adjacent Cd(II) octahedra in 1 are linked via the sulfonate group of the L1− monoanion in bis-monodentate mode to form one-dimensional chains. The Cd(II) pentagonal bipyramids in 2 and 3 are linked via the 4,4′-bipy to form one-dimensional chains, where the two Cd(II) geometries in 3 are further linked by acetate to produce a one-dimensional molecular ladder, the sulfonate groups of the L2− and L3− monoanions act as terminal coordinate groups and arrange along the sides of the chains. The Cd(II) octahedra in 4 are linked by 4,4′-bipy to form a two-dimensional layered structure, with the L3− monoanions free in the layers. The C–H⋯O, O–H⋯O hydrogen bonding interactions stabilize the crystal packing for the four complexes. Multiple interactions of the four complexes were explained using Hirshfeld surface analysis, and 2D fingerprinting was used to accurately quantify intermolecular interactions. Thermal stability showed 1 and 2 were thermally stable at 270 °C and 230 °C, respectively, while 3 and 4 begin to decompose at relatively low temperatures due to the presence of water molecules. The band gaps of 1–4 were estimated from the UV/vis/NIR spectra as 4.40, 2.92, 2.94, and 2.88 eV, indicating that the four complexes' band gaps decrease in the order of S > O > N. According to the luminescence spectra, 1 and 2 emitted at wavelengths of 473 and 484 nm and showed a visualized blue light, the positions of the emission peaks for 3 and 4 are both located at 342 nm and based on the HL3 ligand. [ABSTRACT FROM AUTHOR]

Two new metal-organic frameworks with the formulas of [Zn(L)(4,4′-bipy)0.5]n (1) and [Cd(L)]n·0.5n(H2O) (2) (H2L = 5-(pyridine-2-ylmethoxy)-isophthalic acid, 4,4′-bipy = 4,4′-bipyridine) have been hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction analyses. Compound 1 features a 2-fold interpenetrated three-dimensional (3D) framework with (3,4)-connected sqc1387-type net topology, and compound 2 features a two-dimensional (2D) wavy layer with (3,6)-connected kgd-type net topology, which further stacked together under weak Van der Waals forces, generating a 2D→3D interdigitated supramolecular framework. The luminescent experiments revealed that these two compounds display intense blue luminescence at room temperature. [ABSTRACT FROM AUTHOR]

The availability of cadmium (Cd) in soils is an important factor affecting the safe production of crops. The application of certain soil amendments could reduce the soil Cd availability via the passivation of Cd. However, the passivation of Cd in alkaline soils is limited. Thus, different inorganic and organic amendments and their compound treatments were selected as passivators for reducing the Cd availability in a weakly alkaline farmland soil. The effects of different single and compound amendments on the soil pH and Cd availability, as well as the interactions between inorganic and organic components in immobilizing Cd, were evaluated. The results showed that the inorganic–organic compound amendments can considerably improve the Cd passivation efficiency in the weakly alkaline soil. Moreover, the inorganic and organic components in the compound amendments exerted different synergistic effects in Cd passivation. The manganese dioxide-based compound amendments showed the most remarkable synergistic effects, while the calcium–magnesium–phosphate fertilizer-based compound amendments displayed the weakest synergistic effects. The underlying mechanisms regarding the synergistic effects may be that the compound amendments enhanced the adsorption/specific adsorption, co-precipitation, and surface complexation of Cd in the alkaline soil. A more balanced recommendation for Cd immobilization in the weakly alkaline soil may be manganese dioxide-based compound amendments, given the synergistic effects and Cd immobilization capabilities of various compound materials. This study may provide a theoretical foundation for the passivation remediation of alkaline Cd-contaminated farmland soils by using inorganic–organic compound amendments. [ABSTRACT FROM AUTHOR]

The medication bromhexine (BHX) is well‐known for its unique properties and therapeutic advantages, with prospective uses in the prevention and treatment of cancer growth and bacterial infections. The current research describes the synthesis of a unique series of mixed ligand complexes of Cr(III), Fe(III), Ni(II), Mn(II), Cu(II), Co(II), Zn(II), and Cd(II) produced from BHX (1ry ligand) and 1,10‐phenanthroline (Phen; 2ry ligand) and distinguished by spectral. The two ligands' potential for coordination with metal ions has been suggested in view of chemical analysis and spectral (1H‐nuclear magnetic resonance, ultraviolet–visible, and mass spectrometry) and thermal studies. BHX and Phen are neutrally bidentately coupled to the metal ions, according to infrared spectral study. The general formula of [M(BHX)(Phen)(H2O)n.Clm] was suggested using the molar conductivity, elemental analyses, and thermal information of the complexes that were produced. Where M = Fe(III) (n = y = 2, m = 0, and x = 3), Co(II) (n = x = 2, m = 0, and y = 3), Ni(II) (n = x = 2, m = 0, and y = 6), and Cd(II) (n = x = y = 2 and m = 0) with an octahedral geometry was proposed. Thermal analyses revealed that the complexes lost anionic part and organic ligands in continual changes after first losing water molecules of hydration. Compared with their parent BHX ligand, the mixed ligand complexes demonstrated promising microbiological activities against a variety of bacterial species, including Gram‐positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram‐negative bacteria (Escherichia coli and Pseudomonas aeruginosa). According to the results, mixed ligand complexes are more efficient than the parent BHX and Phen ligands. The complexes moderately inhibit the development of the MCF‐7 antibreast cancer cell line. The chemistry of the linking energy, H‐bond, and hydrophobic interactions of the BHX ligand and its mixed Cu(II) complex with Phen are revealed by molecular docking investigations with the crystal structure of S. aureus nucleoside (PDB: 3Q8U) and human prostate‐specific antigen (PDB: 3QUM). [ABSTRACT FROM AUTHOR]

A series of Schiff base derivatives, namely N-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)methanimine (L1), 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (L2), and 2-[(E)-(1-propylbenzimidazol-2-yl)iminomethyl]phenol (L3), were synthesized. These compounds feature different linker groups, including –CH=N–, –CH2–NH–, and –N=CH–, respectively. During the process of zinc(II) and cadmium(II) complexation in the presence of the closo-dodecaborate [B12H12]2– anion, it was observed that ligand L3 underwent degradation. Consequently, two compounds were isolated, [Zn(Bz-NH2)2(CH3COO)2] and (HBz-NH2)2[B12H12]∙2CH3CN, both containing 1-propyl-2-aminobenzimidazole (Bz-NH2), which is a degraded fragment of the ligand. Several new zinc(II) and cadmium(II) coordination compounds were synthesized and characterized using various physicochemical analysis methods, including elemental analysis, IR, and UV spectroscopy. Additionally, X-ray diffraction and Hirshfeld surface analysis were performed for compounds [Cd(L2)2(CH3CN)(H2O)][B12H12], [Zn(Bz-NH2)2(CH3COO)2], and (HBz-NH2)2[B12H12]∙2CH3CN, as well as for ligand L2. [ABSTRACT FROM AUTHOR]