Volume 45, Issue 1

Three new ethyltin complexes containing ferrocenecarboxylate, Et 2 Sn(OC(O)Fc) 2 ( 1 ), [(Et 2 SnOC(O)Fc) 2 O] 2 ( 2 ), and [EtSn(O)OC(O)Fc] 6 ( 3 ) (Fc = C 5 H 5 FeC 5 H 4 ), have been synthesized by the reaction of diethyltin dichloride with ferrocenecarboxylic acid in the presence of potassium hydroxide and characterized by means of elemental analysis, FT-IR, NMR spectroscopy, and X-ray single crystal diffraction. In solid state, 1 is a weak dimer possessing a cyclic Sn 2 O 2 unit formed by the intermolecular Sn⋯O interaction, and the tin atom has a distorted pentagonal bipyramid geometry. Compound 2 is a four-tin nuclear diethyltin complex with a ladder framework, and each tin atom adopts a distorted trigonal bipyramidal configuration in which two oxygen atoms occupy the axial positions. Compound 3 is a hexa-tin nuclear monoethyltin complex having a drum-shaped structure, and each of the tin atoms possesses a distorted octahedral geometry. The ferrocene units are attached to the tin atoms through the monodentate or bidentate coordinated carboxylates.

In this study, a potassium borate compound of santite is synthesized at 60°C, 70°C, 80°C, and 90°C reaction temperature for 2.5, 5, 10, and 15 min reaction time by using eight different raw material combinations of K 2 CO 3 , KNO 3 , NaOH, H 3 BO 3 , B 2 O 3 , Na 2 B 4 O 9 ·5H 2 O, and Na 2 B 4 O 9 ·10H 2 O. According to the X-ray diffraction analysis synthesized potassium borate compound is identified as “santite (KB 5 O 8 ·4H 2 O)” with powder diffraction file no. 01-072-1688. Raman spectroscopy results showed that the synthesized compound consists of typical boron mineral bands, and the spectra obtained were in mutual agreement with potassium borate, according to the literature. Scanning electron microscopic morphologies showed that obtained santite has different particle shapes as the raw material combination changed and the particle sizes are found between 305 nm and 2.03 µm. Overall reaction yields are found between 76.11% and 99.26%, even such lower reaction times with respect to the literature.

Three types of ladder-like organostannoxanes, [C 5 H 4 N( p -CO 2 )] 2 [Bu 2 Sn] 4 ( μ 3 -O) 2 ( μ 2 -OH) 2 ( 1 ), [Ph 2 CHCO 2 ] 4 [Bu 2 Sn] 4 ( μ 3 -O) 2 ( 2 ), and [( p -NH 2 )-C 6 H 4 -CO 2 ] 2 [Bu 2 Sn] 4 ( μ 3 -O) 2 ( μ 2 -OH) 2 ( 3 ), have been synthesized and characterized using elemental analyses, Fourier-transform infrared spectroscopy, nuclear magnetic resonance ( 1 H, 13 C) experiments, and, for 1 and 2 , single-crystal X-ray diffraction analysis. X-Ray diffraction discloses that complexes adopt tetranuclear tin( iv ) ladder-like structures containing two ( 1 ) or four ( 2 ) deprotonated ligands. The essential difference between their molecular structures is that in 2 there are four carboxylate ligands, while in 1 and 3 there are two. The crystal structure of 1 reveals them to be a tetranuclear structure containing a three-rung-staircase Sn 4 O 4 core. The Sn 4 O 4 cluster consists of a ladder of four Sn 2 O 2 units. For 2 , the structure is a tetranuclear centrosymmetric dimer of an oxoditin unit having a central four-member ring. In this complex, the central Sn 2 O 2 core is fused with two four-member and two six-member rings. In the structures, there are two types of tin ions arranged in distorted trigonal bipyramid geometry or octahedron geometry. A series of O–H⋯N, C–H⋯O, and C–H⋯π intermolecular hydrogen bonds in these complexes play an important function in the supramolecular, or two-dimensional network structures are formed by these interactions.

tHPA-ZSM-5 nanocomposites as a superior catalyst have been applied for the synthesis of indenopyrazolones through a three-component reaction of phenylhydrazine, benzaldehydes, and indan-1,2,3-trione at room temperature in acetonitrile. The zeolite catalyst has been characterized by X-ray diffraction, field emission scanning electronic microscopes, Fourier transform infrared, energy-dispersive spectroscopy, thermogravimetric analysis, and N 2 -adsorption analysis. The various aromatic aldehydes can be utilized in this method. These results showed that aromatic aldehydes with electron-withdrawing groups reacted faster than aldehydes with electron-releasing groups. Experimental simplicity, excellent yields in short reaction times, reusability of the catalyst, and low catalyst loading are some of the substantial features of this method. Graphical abstract

Tetracycline ( TecH 2 ) reacts with triphenylantimony ( TPSb iii ) in the presence of hydrogen peroxide to form the [Ph 3 Sb v (Tec)] ( TecAn ). The sodium penicillin G ( PenH ) conjugates with Ag( i ) towards [Ag(Pen)(MeCN)] 2 ( PenAcAg ). TecAn and PenAcAg were characterized by melting point, X-ray fluorescence spectroscopy, attenuated total reflectance-Fourier transform infra-red, thermogravimetric-differential thermal analysis in solid state, ultraviolet-Vis spectroscopy, and nuclear magnetic resonance ( 1 H and 13 C-NMR), spectroscopies in solution. The molecular weight was determined with cryoscopy. The in vitro cytotoxic activity of TecAn and PenAcAg was evaluated against the human breast adenocarcinoma cell lines: MCF-7 (positive to hormones receptor (HR+)), MDA-MB-231 (negative to hormones receptor (HR−)), and their in vitro toxicity and genotoxicity were tested against normal human fetal lung fibroblast cells (MRC-5). The MCF-7 cells’ morphology and acridine orange/ethidium bromide staining suggest an apoptotic pathway for cell death. The binding affinity of TecAn and PenAcAg with DNA was, ex vivo, studied by UV-Vis and fluorescence spectroscopy and viscosity measurements of DNA solution. PenAcAg inhibits lipoxygenase (LOX) stronger than cisplatin, while no inhibitory activity has been detected for TecAn . The reduction of non-active Sb( v ), of TecAn , to active Sb( iii ) by glutathione (a tripeptide over expressed in tumor cells) was also investigated. Graphical abstract

In this work, new polymeric aniline-barium ferrite and aniline-strontium ferrite thin layers were synthesized. In the first step, hexaferrites nano-additives were prepared by applying ultra-sound and microwave irradiation. Then, hexaferrites were added to aniline electrolyte solution separately. The electrodeposition of aniline as a polymeric matrix and hexaferrite as nano-additives was performed in an electrochemical cell in the presence of various acids. Scanning electron microscopy images were applied for morphology investigation and measuring average particle size. Energy dispersive X-ray spectroscopy was applied for elemental detection and analysis, as well as presence confirmation of nanoparticles. Atomic force microscopy was applied for surface roughness analysis of thin films. Magnetic property of the nanoparticles and polymeric nanocomposites was checked and measured by vibrating sample magnetometer. The crystallinity, crystallite size, and phase of samples were confirmed by X-ray diffraction pattern analysis.

Thin films of thallium sulphide (Tl 2 S) were grown on the FTO surface at three different temperatures (500°C, 550°C, and 600°C) using the aerosol-assisted chemical vapor deposition approach. A thallium diethyldithiocarbamate (Tl[CNS 2 (C 2 H 5 ) 3 ]) complex was used as a single-source precursor in tetrahydrofuran (THF) solvent under an inert atmosphere of argon in all deposition experiments. The impact of deposition temperature on structural, morphological, and optical properties of Tl 2 S thin films was explored using different experimental techniques such as X-ray diffraction (XRD), field-emission scanning electron (FESEM) microscopy, and UV-visible spectrophotometry. XRD analysis specifies that crystallite size varies from 120 to 90 nm with the increase in temperature from 500°C to 600°C. FESEM results revealed that Tl 2 S films were grown as hexagonal, petals, and marigold flower-like particles at 500°C, 550°C, and 600°C, respectively. UV-visible spectrophotometric analysis shows a decrease in band gap energies with temperature: 1.92 eV at 500°C, 1.72 eV at 550°C, and 1.42 eV at 600°C. The photoelectrochemical measurement in terms of linear sweep voltammetry confirms that the temperature variation has a significant effect on the photoconversion efficiency of Tl 2 S thin films, and photocurrent density increases from 0.56 to 0.76 mA·cm −2 when the temperature is increased from 500°C to 600°C. Graphical abstract Tl 2 S thin films were fabricated via the AACVD route at three different temperatures and linear sweep voltammetry results.

In this study, a novel magnetic MCM-41-type mesoporous silica-supported Fe/Cu (Fe 3 O 4 @Fe–Cu/MCM-41) was prepared, characterized, and used as a heterogeneous catalyst for the synthesis of symmetric biaryls by Ullmann cross-coupling reaction. This nanocomposite was characterized using Fourier transform infrared spectroscopy, energy-dispersive X-ray spectroscopy, X-ray diffraction, and nitrogen adsorption–desorption isotherm. The Fe 3 O 4 @Fe–Cu/MCM-41 was applied as an efficient catalyst in the synthesis of biaryls under optimum conditions. This nanocatalyst was recovered and reused several times without significant loss of activity. Graphical abstract

A novel coordination polymer, [Pb(L)(1,3-bdc)]·2H 2 O ( 1 ), (L = 2-(2,6-dichlorophenyl)-1 H -imidazo[4,5- f ][1,10]phenanthroline, 1,3-H 2 bdc = 1,3-benzenedicarboxylic acid) has been successfully prepared under hydrothermal conditions. The structure of 1 is a 1D chain structure, which further stacks together to form a 3D supramolecular architecture by π–π interactions and C–H⋯π interactions. In addition, the thermogravimetric analysis of 1 has been investigated.

Metal oxide nanoparticles (NPs) are a member of nanomaterials family that have been produced on a large scale and their toxicity affected by their high surface-to-volume ratio. The hemolytic toxic effects of metal oxide NPs may be completely different from those observed in their bulk counterparts. So, the main purpose of this research was to measure the difference between the hemolytic effects of ZnO (NPs and bulk) on isolated human red blood cells (RBCs). Hemolysis was measured after incubation of human RBCs with 0.01–1 mM of ZnO (bulk and NPs) for 6 h. For measurement of other variables, human RBCs were treated with 0.1 mM of ZnO (NPs and bulk) for 1, 2, and 3 h. Our results demonstrate that bulk ZnO did not show any toxic effects in the concentrations tested, while ZnO NPs caused toxic hemolytic effects through formation of ROS, lipid peroxidation, and glutathione depletion.

An efficient and greener method is developed for the synthesis of α- aminophosphonates via Kabachnik–Fields reaction in solvent free condition using microwave irradiation technique. For all of the compounds, an in silico ADMET and molecular docking study was conducted to get insight on the drug likeliness behavior as well as their ability to block the enzyme α -amylase. The compounds with significant binding affinity and significant pharmacokinetic characteristics were produced. The newly produced compounds were spectroscopically analyzed to confirm their structure, and in vitro α-amylase inhibitory activity was also tested for all of them. The compounds 8j (half-maximal inhibitory concentration (IC 50 ), 100.5 ± 0.2 μg·mL −1 ) showed better inhibitory activity than the reference drug, acarbose. The compounds 8d (IC 50 , 108.6 ± 0.2 μg·mL −1 ), 8g (IC 50 , 110.9 ± 0.3 μg·mL −1 ), 8h (IC 50 , 115.0 ± 0.1 μg·mL −1 ), and 8f (IC 50 , 118.9 ± 0.2 μg·mL −1 ) have been reported to exhibit significant inhibition toward the target enzyme. All the leftover compounds displayed modest to excellent inhibition through IC 50 values in the range from 122.3 ± 0.3 to 154.3 ± 0.6 μg·mL −1 while comparing with the reference drug, Acarbose (IC 50 , 103.2 ± 0.7 μg·mL −1 ). The results disclosed that the majority of these compounds exhibit significant α-amylase inhibitory activity.

Six new triorganotin( iv ) complexes of 3-aminobenzoic acid-based Schiff bases, 3-(R′-CH═N)C 6 H 4 COOSnR 3 ( 1–6 ) (R′, R = 5-Br-2-HOC 6 H 3 , Ph ( 1 ); 3,5-Br 2 -2-HOC 6 H 2 , Ph ( 2 ); 4-NEt 2 -2-HOC 6 H 3 , Cy ( 3 ); 3-OCH 3 -2-HOC 6 H 3 , Cy ( 4 ); 2-HOC 10 H 6 , Ph ( 5 ); 2-HOC 10 H 6 , Cy ( 6 )), have been synthesized by the one-pot reaction of equimolar 3-aminobenzoic acid, substituted 2-hydroxybenzaldehyde (or 2-hydroxy-1-naphthaldehyde) and triorganotin( iv ) hydroxide, and characterized by elemental analysis, FT-IR, NMR spectroscopy, and X-ray single crystal diffraction. The NMR data ( 1 J ( 119 Sn– 13 C) and 119 Sn chemical shifts) suggested that these organotin( iv ) complexes are all four-coordinated in CDCl 3 solution. In the crystalline state, the tin atoms in 1–4 and 6 are four-coordinated and possess a distorted tetrahedral geometry. Complex 5 with crystalline solvents (CH 3 OH and CHCl 3 ) exhibits a zigzag chain, and the five coordination atoms on the tin atom are arranged in a trigonal bipyramidal geometry in which the carboxylate oxygen atom and the phenolic oxygen atom of the adjacent ligand occupy the axial positions. In all complexes, the 3-(arylmethyleneamino)benzoate ligands are coordinated with tin atoms in monodentate mode. Their cytotoxicity against two human cancer cell lines (A549 and HeLa), UV-Vis, and fluorescence have been determined, and the results reveal that complexes 1 – 6 have higher cytotoxicity than cisplatin and may be explored for potential blue luminescent materials.

A cadmium coordination polymer, [Cd(1,4-NDC)(L)] n ( 1 ), has been hydrothermally synthesized by using 1-(1 H -imidazo[4,5-f][1,10]phenanthrolin-2-yl)naphthalen-2-ol (L) and 1,4-naphthalenedicarboxylic acid (1,4-H 2 NDC). The complex 1 was characterized by diffraction and elemental analyses. In complex 1 , the cadmium ion is distorted octahedral coordinated linking the deprotonated 1,4-NDC anion to form a two-dimensional (2D) layer, and the 2D layer are associated into 3D supramolecular structure via the strong π–π stacking interactions from the conjugated L ligands. In addition, thermogravimetry, powder X-ray diffraction, and the solid-state photoluminescent properties of complex 1 were also studied.

A new Cd( ii ) coordination polymers, formulated as [Cd(1,4-chdc)(L)] n ( 1 ) (L = 1-(1 H -imidazo[4,5- f ][1,10]phenanthrolin-2-yl)naphthalen-2-ol ligands and 1,4-H 2 chdc = 1,4-cyclohexanedicarboxylate acid), were successfully synthesized by using L ligand and 1,4-H 2 chdc acid under hydrothermal conditions and characterized by single crystal X-ray elemental analyses, diffraction, and IR spectroscopy. Each Cd( ii ) atom is a distorted pentagonal bipyramidal geometry connecting the deprotonated 1,4-chdc anion to form a 2D layer, and a 2D layer is formed into a 3D supramolecular structure by the π–π stacking interactions between neighboring layers.

A new two-dimensional (2D) metal–organic complex, [Pb(L)(I)(sba) 0.5 ] 2 ( 1 , L = 2-(2,4-difluorophenyl)-1 H -imidazo[4,5- f ][1,10]phenanthroline, H 2 sba = suberic acid), was synthesized under hydrothermal conditions. The single-crystal X-ray analysis indicates that the asymmetric unit of complex 1 has a distorted [:PbIN 2 O 2 ] octahedral geometry. It is further extended by two π–π stacking interactions and N–H⋯O hydrogen bonding to form and stabilize 2D supramolecular layer.

In terms of soil conditions, clay minerals infrequently occur as homogenous mixtures of single constituents, gatherings, stages, or types of minerals. Rather, they contain intricate arrays of essential minerals and rippling intermediates of numerous basic and synergistic mixtures. There is also the possibility that a discrete mineral grain is composed of more than one clay type or has sections that are intermediate amongst two chosen minerals. Such minerals are alluded to as inter-stratified or mixed-layer minerals. The structures of clay minerals are the most researched compound in contemporary materials science. Tetrahedral sheets of clay minerals (TSCM) are one of the most well-known structures concentrated in materials science. QSPR/QSAR of the TSCM compounds requires articulations for the topological characteristic of these substances. Topological descriptors are indispensable gadgets for exploring chemical substances to understand the basic geography or physical properties of such chemical structures. In this article, we determine the edge-vertex-degree and vertex-edge-degree topological indices for TSCM.

Graph theory served in different fields of sciences, especially in chemistry in which creating complex structures and studying their enormous properties. Graph operation is a tool to construct complex chemical structures using basic graphs. While studying their properties, topological descriptors are a well-known methodology introduced by chemists, and even after half of a century past, it is still serving. Formally, a topological descriptor or index is a numerical value corresponding to a chemical structure. This numerical value can be easily accessed by a particular equation, for example, the second Zagreb index, the first reformulated Zagreb, and also from the forgotten topological descriptor. In this particular work, we generalized two existing graph operations, and by using these newly developed graph operations, we created two complex structures by using two graph operations, namely, the corona product and double graph operation. Furthermore, to evaluate the chemical properties of these newly generated structures, we used the methodology of topological descriptors, particularly the first and second Zagreb, the first reformulated Zagreb, and forgotten topological descriptors. Moreover, we also presented the closed formulas of the first and second Zagreb co-indices for these newly generated structures.

Metal organic frameworks (MOFs) are distinctive porous chemical materials comprised of metal ions and organic ligands to illustrate marvelous chemical stability, high surface area, distinctive morphology, and large pore volume. MOFs have great significance due to their versatile utilizations, such as purification and separation of various gases, environmental hazards, biocompatibility, toxicology, heterogeneous catalyst, and biomedical applications. These structures have attracted global attention of researchers due to their increasing utilizations in many areas of science. Freshly, zinc-based MOFs are becoming popular because of their versatile application in biomedical, i.e., drug delivery, biosensing, and cancer imaging. Topological indices (TIs), the graphs invariants or numerical graph descriptors, are useful in characterizing the topology of molecular structures and helpful in defining the psychochemical properties of these structures. This paper mainly highlights the comparison between two MOFs namely zinc oxide (ZnOx) and zinc silicate (ZnSl) networks via some multiplicative Zagreb connection indices (MZIs), namely modified first MZCI (1st MZCI) modified second MZCI (2nd MZCI), and modified third MZCI (3rd MZCI).

Metal-organic frameworks (MOFs) are permeable substances with a high porosity volume, excellent chemical stability, and a distinctive shape created by strong interactions between metal ions and organic ligands. Work on the synthesis, structures, and properties of numerous MOFs demonstrates their usefulness in a variety of applications, including energy storage devices with good electrode materials, gas storage, heterogeneous catalysis, and chemical assessment. The physico-chemical characteristics of the chemical compounds in the underlying molecular graph or structure are predicted by a topological index, which is a numerical invariant. In this article, we look at two different metal-organic frameworks in terms of the number of layers, as well as metal and organic ligands. We compute the reduced reverse degree-based topological indices and some closed neighbourhood degree sum-based topological indices for these frameworks.

For any simple connected graph G of order n , having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L , where H = ⌊( n + 1)/2⌋ and L = ⌈( n + 1)/2⌉, the HOMO–LUMO gap is defined as as Δ G = μ H = μ L . In this article, a simple upper bound for the HOMO–LUMO gap corresponding to a special class of connected bipartite graphs is estimated. As an application, the upper bounds for the HOMO–LUMO gap of certain classes of nanotubes and nanotori are estimated.

Quantitative structure property research works, which are the essential part in chemical information and modelling, give basic underlying topological properties for chemical substances. This information enables conducting more feasible studies between theory and practice. Connectivity concept in chemical graph theory gives information about underlying topology of chemical structures, fault tolerance of molecules, and vulnerability of chemical networks. In this study we first defined two novel types of conditional connectivity measures based on regularity notion: k -regular edge connectivity and almost k -regular edge connectivity in chemical graph theory literature. We computed these new graph invariants for cycles, complete graphs, and Cartesian product of cycles. Our results will be applied to calculate k -regular edge connectivity of some nanotubes which are stated as Cartesian product of cycles. These calculations give information about fault tolerance capacity and vulnerability of these chemical structures.

In this article, we are interested in characterizing graphs with three distinct arithmetic–geometric eigenvalues. We provide the bounds on the arithmetic–geometric energy of graphs. In addition, we carry out a statistical analysis of arithmetic–geometric energy and boiling point of alkanes. We observe that arithmetic–geometric energy is better correlated with a boiling point than the arithmetic–geometric index.

A bond-additive connectivity index, named as the Mostar index, is used to measure the amount of peripheral edges of a simple connected graph, where a peripheral edge in a graph is an edge whose one end vertex has more number of vertices closer as compared to the other end vertex. In this study, we count the contribution of peripheral edges in commuting, non-commuting, and non-conjugate graphs associated to the dihedral and semi-dihedral groups. In fact, we compute the Mostar index of these graphs.

A molecular graph consists of bonds and atoms, where atoms are present as vertices and bonds are present as edges. We can look at topological invariants and topological polynomials that furnish bioactivity and physio-chemical features for such molecular graphs. These topological invariants, which are usually known as graph invariants, are numerical quantities that relate to the topology of a molecular graph. Let m pq ( X ) be the number of edges in X such that ( ζ a , ζ b ) = ( p , q ), where ζ a (or ζ b ) present the degree of a (or b ). The M -polynomial for X can be determined with the help of relation M ( X ; x , y ) = ∑ p ≤ q m p q ( X ) x p y q M(X;x,y)={\sum }_{p\le q}{m}_{pq}(X){x}^{p}{y}^{q} . In this study, we calculate the M -polynomial, forgotten polynomial, sigma polynomial and Sombor polynomial, and different topological invariants of critical importance, referred to as first, second, modified and augmented Zagreb, inverse and general Randić, harmonic, symmetric division; forgotten and inverse invariants of chemical structures namely metal-organic networks (transition metal-tetra cyano benzene organic network) and cuboctahedral bimetallic networks (MOPs) are retrieved using a generic topological polynomial approach. We also draw the two-dimensional graphical representation of outcomes that express the relationship between topological indices and polynomial structural parameters.

For mammals, l -valine, which is a glycogen, is an essential amino acid. A protein made of 20 amino acids, salicylidene and l -valine make the carboxylate ligand which is the base of chiral Schiff. On a large scale, complexes with the ligand are utilized to help in the research work. To locate the exact location of a specific node from all the nodes, the entire node set is developed in a specific manner by choosing a particular subset and this subset is known as the resolving/locating set. This study contributed to the metric dimension of chemical complexes of supramolecular chain in dialkyltin from N -salicylidene- l -valine. We considered the complexes of 2,3,4 and ( C λ ⁎ ) ({C}_{\lambda }^{\ast }) chains and proved that the members of resolving sets are highly dependent on the number of vertices.

The bond-additive topological invariants are largely employed to recognize the characteristics of chemical graphs. They provide quantitative measures of peripheral shapes of molecules and attract considerable attention, both in the context of complex networks and in more classical applications of chemical graph theory. In this article, we compute exact analytical expressions of Mostar and weighted Mostar invariants for a chemical structure.