In this work, Hirshfeld surface analysis, biological study on bacterial and fungal strains, theoretical molecular docking study was performed on the complex [FeII(TPP-Cl)(BzNH2)2]n-hexane [where TPP-Cl and BzNH2 are 5,10,15,20-tetrakis(4-chlorophenyl) porphyrinate (I)]. The crystal structure also contains one inversion-symmetric n-hexane solvent molecule per complex molecule. The average Fe-Npyrrole bond length [1.994 (3) & Aring;] indicate a low spin complex. The crystal packing is sustained by N-H & ctdot;Cl and C-H & ctdot;Cl hydrogen-bonding interactions and by C-H & ctdot;pi intermolecular interactions, leading to a three-dimensional network structure. Finally, the bioactivity investigations revealed that iron porphyrins could serve as novel antibacterial agents. Docking of the complex (I) into the active sites of bacterial proteins; S. aureus (7EMO), E. faecalis (4O8L), S. pneumoniae (4QLO), P. aeruginosa (3CLQ), A. Niger (3K4P) and A. fumigatus (5JGJ) was performed to detect the degree of antibacterial recognition activity.

Bisphenol A is an endocrine-disrupting element that is used for packaging food and beverages. The leaching of bisphenol into food and the water source can cause humans and the environment damage. A sensitive method is required to detect this agent across diverse domain. Herein, a sensitive, easy, and selective electrochemical sensor based on (5,10,15,20-tetraphenylporphyrinato) magnesium (II) (MgTPP) for bisphenol A (BPA) detection. The detection platform was prepared using indium tin oxide (ITO) as working electrode through deposition of MgTPP by drop coating. The immobilization of sensitive film was successfully confirmed through contact angle (CA), scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). The obtained electrode ITO/MgTPP has been applied as an electrochemical platform for monitoring bisphenol A using differential pulse voltammetry (DPV) technique, it exhibits linear response on the range of concentration 10–7 M to 10–4 M with a low limit of detection LOD of around 90 nM. The developed sensor exhibits high selectivity and reproducibility. Furthermore, the combination of ITO/MgTPP shows great promise for practical application in water samples.

In this work, we describe the synthesis, spectroscopic and structural properties of the new compound bis(pyridine)(alpha, beta, alpha, beta-tetrakis (o-pivalamidophenyl) porphyrinato) cobalt (II) [CoII(TpivPP)(py)2] (I). The molecular structure determined by X-rays of the compound shows that this species is a six-coordinate cobalt (II) metalloporphyrin. The UV-visible spectrum of (I) shows that the value of the Soret band (415 nm) is shifted towards the green with respect to the free base H2TpivPP while the lambda max values of the Q band are 530 and 563 nm. The proton NMR spectrum of (I) clearly indicated that these derivatives are cobalt(II) paramagnetic porphyrin complexes. Zones of inhibition are studied against the bacterial strains Escherichia coli, Streptococcus pneumoniae and the fungal strains Aspergillus niger, Aspergillus fumigatus. The reported results show that cobalt porphyrin has better antibacterial and antifungal efficacy against gram-positive and gram-negative strains of bacteria as well as fungal strains.

We have synthesized and characterized porphyrin structures by UV-visible, IR and fluorescence spectroscopy studies and single crystal XRD analysis; H2(TPP) (I) (meso-tetraphenylporphyrin), [Mg(TPP)(DMF)] (II); (DMF: dimethylformamide) and [Mg(TPP)(H2O)]0.2(4-CNpy) (III); (4-CNpy: 4-Cyanopyridine). The crystal packing of the porphyrin structures is stabilized by intermolecular hydrogen bonds and by intermolecular C-HMIDLINE HORIZONTAL ELLIPSISCg pi interactions where Cg is the centroid of the phenyl and pyrrole rings. UV-Vis spectroscopic data confirmed the creation of Mg-meso-porphyrin complexes by the red-shifted Soret bands for our derivatives compared to the freebase porphyrin. The optical gap energy values of (I), (II) and (III) are 1.92, 2.07 and 2.00 eV. Gram -positive and Gram-negative bacteria were tested against free porphyrin (I), metallated porphyrin (II) and complex (III). The results show that the magnesium porphyrin derivative is highly effective compared to H2TPP free -base porphyrins and metallated porphyrin [Mg(TPP)] and has higher inhibition character against the tested bacteria. The molecular docking of the complex (III), in the active sites of bacterial proteins was carried out to detect the degree of antibacterial activity of recognition.

A new bioactive material of magnesium porphyrin complex [Mg(TPP)](H2O)(2)].2/3(2.2.2).1/3(Bz) (I), (TPP = meso--tetraphenylporphyrinato and (2.2.2) = cryptand, and Bz is benzene (C6H6)) has been synthesized and characterized by Single-crystal X-ray diffraction (SCXRD). The title compound crystallizes in trigonal crystal system in space group P-3. The magnesium ion is coordinated to four nitrogen atoms of the porphyrin core and two oxygen atoms of the axial ligands. The crystal packing is stabilized by inter-and intramolecular hydrogen bonds, and by weak C-H...Cg p interactions leading to a bi-dimensional network. In order to confirm the crystal structure, the photophysical properties have been evaluated by infrared (IR), proton nuclear magnetic resonance 1H NMR and UV-Vis spectroscopy. UV-Visible absorption spectrum of complex (I) displayed a red shifted Soret (429 nm) and Q (567 and 609 nm) bands due to the extended conjugation. The IR, and 1H NMR confirm the crystal structure. Finally, bioactivity investigations revealed that free porphyrin H2TPP, [Mg(TPP)] and complex (I) could be used as potential novel significant antibacterial agents. The docking of the free base porphyrins, metallated and the complex (I), in the active sites of bacterial proteins EEscherichia coli (1ECL) and Aspergillus Niger (3K4P) was carried out to detect the degree of antibacterial activity of recognition.

In the present work, the synthesis, spectroscopic, physicochemical and catalytic properties of the new bis(1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane)-[5,10,15,20-tetrakis(4-methylphenyl) porphyri-nato]magnesium(II) hexane solvate hemihydrate complex with the formula [Mg- II(TTP)(HMTA)(2)] (I) (TTP = meso-tetratoloylphenylporphyrinato and HMTA = hexamethylenetetramin) has been reported. The compound was also characterized using IR, UV-visible, photoluminescence, (HNMR)-N-1 spectroscopy studies and single-crystal XRD analyses. Absorption bands, the soret band and Q bands showed a red-shift in their optical spectroscopy data, which was detected of the starting material ([Mg (II)(TTP)] in comparison with that free base porphyrin H2TTP. The Tauc plot method was used to calculate the optical gap Eg-op value and it was 1.98 eV. As an application, a study of the degradation of methylene blue dye in aqueous solutions using complex (I) in presence and absence of H2O2 was developed. Results show that complex (I) can serve as a catalyst in the dye degradation process. (C) 2022 Elsevier B.V. All rights reserved.& nbsp;& nbsp;

The present work represents the synthesis, characterization, and crystal structure analysis of the new magnesium porphyrin complex of the formula [MgII(TPP)(H2O)2].2/3(2.2.2).1/3(C6H6) (I), (TPP) = meso-tetraphenylporphyrinato and (2.2.2) = cryptand. The title compound crystallizes in trigonal crystal system in space group P-3, in the asymmetric unit cell contains half of the [MgII(TPP)(H2O)2] molecule, one third of a crypt-222 molecule and one sixth of a cyclohexane molecule. The crystalline packing of the title complex is stabilized by hydrogen bonds (OH ··· O) between the oxygen atom of the trans aqua axial ligands and the oxygen atoms of the adjacent cryptand molecule and by weak C–H…Cg π interactions, to form a structure of two-dimensional polymer type. The degradation of malachite green (MG) dye in aqueous by the magnesium porphyrin complex synthesized (I) was investigated. Experimental procedures were conducted to investigate the adsorption and catalytic degradation of MG dye. Adsorption and catalytic degradation data were modeled using the Lagergren pseudo-first-order and second-order kinetic equation. The results showed that the magnesium porphyrin complex was particularly fitted well with the Pseudo-Second-Order kinetic model and the adsorption isotherms were well described by the Langmuir model.

The new meso-tetraphenylporphyrin magnesium(II) polymer compound with the formula {[Mg-II(TPP)(4,4'- bpy)]}(n)center dot n[Mg-II(TPP)(4,4'-bpy)(2)] (I) (TPP) = meso-tetraphenylporphyrinato and 4,4'-bipy = 4,4'-bipyridine) was synthetized and characterized by IR, UV-visible, photoluminescence and H-1 NMR spectroscopy studies, single-crystal XRD analyses and cyclic voltammetry. From the X-ray data, it was established that the central metal Mg2+ is located on an inversion center, being octahedrally coordinated to four pyrrole nitrogen atoms of the porphyrin ring and the nitrogen atoms of the two 4,4'-bipyridine axial ligand situated in trans positions with respect to the metal center. The crystal of (I) is made by [Mg-II (TPP)(4,4'-bipy)(2)] monomer complexes and {[Mg-II(TPP)(4,4'-bpy)]}(n) polymers linked together via C-H center dot center dot center dot pi Tt type intermolecular interactions leading to a three dimensional network. The UV-visible spectrum of (I) shows that the Soret band value (432 nm) is redshifted compared to the free base H2TPP while the lambda(max )values of the Q bands are in the range 570-610 nm. The optical gap of (I) was estimated at 2.00 eV and the cyclic voltammogram of the title compound presents two reversible oxidation waves and one reversible reduction wave. The HOMO and LUMO energy values were deduced from the voltammogram which are - 4.94 and - 3.06 eV respectively. The use of [Mg-II(TPP)(DMF)] starting material compound, { [Mg-II(TPP)(4,4'-bpy)]}(n) center dot n[Mg-II(TPP)(4,4'-bpy)(2)] (I) and the [Mg-II(TPP)(HTMA)(2)] (HTMA = hexamethylenetetramine) (II) as novel significant antibacterial agents was also tested.

A new material of magnesium(II) polymer compound with the formula {[Mg-II(TPP)(pz)](center dot)0.5[Mg-II(TPP)](CH2Cl2)-C-center dot}(n) (I), (TPP) = meso-tetraphenylporphyrinato and pz = pyrazine) was synthetized and characterized by IR, UV-visible, PL photoluminescence and H-1 NMR spectroscopy studies, single-crystal XRD analyses and cyclic voltammetry. The crystal structure of (I) is made by the 1D {[Mg(TPP)(pz)]} polymeric chains (molecules I(A)) where the tetracoordinated magnesium(II) complexes [Mg(TPP)] (molecules I(B)) are located as well as the dichloromethane solvent molecules. The crystal packing of (I) is stabilized by intermolecular C-H center dot center dot center dot Cg pi interactions where Cg is the centroid of phenyl and pyrrole rings. Additionally, the photophysical properties have been evaluated by UV-visible absorption and fluorescence emission spectroscopies. The UV-visible spectrum of (I) shows a redshift Soret band value (428 nm) compared to that of the free base H2TPP porphyrin while the lambda(max) values of the Q bands are in the range 560 - 610 nm. The optical gap of (I) was estimated at 1.99 eV. The cyclic voltammogram of the title compound presents two reversible oxidation waves and one reversible reduction wave. The HOMO and LUMO energy values were deduced from the voltammogram which are -4.96 and -2.85 eV respectively. Furthermore, bioactivity investigations revealed that the free porphyrin, the starting material [Mg-II(TPP)] and complex (I) could be used as potential antibacterial agents. (C) 2020 Elsevier B.V. All rights reserved.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

In this work we report the synthesis of the cadmium(II)-meso-tetra(para-chloro-phenyl)porphyrin with the morpholine O-donor axial ligand with formula [Cd(TClPP)(morph)] (I). This coordination compound adopts a distorted five-coordinate square pyramidal geometry indicated by a major doming, a moderate ruffling and saddle distortions of the porphyrinato core. The supramolecular architecture is dominated by intermolecular N–H⋯Cl and C–H⋯Cl interactions formed between the morpholine and the chlorine atom of the adjacent meso-phenylporphyrin of complex (I). Hirshfeld surface analysis was carried out to understand the nature of intermolecular contacts, where the fingerprint plot provides the information about the percentage contribution. UV–Vis spectroscopy study highlighted the red-shift of the absorption bands after the insertion of Cd(II) metal ion into TClPP moiety and after coordination of the morpholine axial ligand. Fluorescence emission spectroscopy study showed a remarkable blue-shift effect of the Q bands followed by a dramatical diminution of the fluorescence intensity, quantum yield (φf) and lifetime (τf) as consequence of the high quenching effect of the cadmium heavy metal and the distortion of the porphyrin core, which promotes the loss of the “motion energy” by other non-radiative energy dissipation processes than light emission. An increase of the singlet oxygen quantum yield (ΦΔ) is also observed due to the heavy atom effect of cadmium(II) cation. The cyclic voltammetry investigation of the free base H2TClPP, the starting material [Cd(TClPP)] and the Cd(II)-morpholine porphyrin species (I) is also reported.

A new crystalline material of a magnesium (11) porphyrin complex was prepared and characterized by single crystal X-ray diffraction. The molecular structure is made by (5,10,15,20-tetraphenylporphyrinatoK(4)N)bis(hexamethylenetetramine) magnesium dichioromethane disolvate. The title compound crystallizes in the orthorhombic system, space group Pbcn, with a = 19.2932 (6) angstrom, b = 10.4878 (4) angstrom, c = 26.0025 (14) angstrom, V = 5261.4 (4) angstrom(3) and Z = 4. The supramolecular architecture includes weak C-H center dot center dot center dot N hydrogen bond. This magnesium-porphyrin species was also characterized by UV-visible, IR and fluorescence spectroscopy and a cyclic voltammetry investigation was also carried out on this species. (C) 2017 Elsevier B.V. All rights reserved.

A new crystalline material of a magnesium(II)-porphyrin dimer complex have been prepared and characterized by single crystal X-ray diffraction. The molecular structure is made by two (10,15,20-tetraphenylporphyrinato)magnesium(II) moieties where each cyanate-N coordinated to a Mg (II) cation is also linked via the cyanato oxygen atom to the potassium atom of a [K(18-crown-6](+) counterion. The potassium atoms of these two counterion are coordinated to an oxygen atom of the 18-crown-6 molecule of the second [K(18-crown-6)](+) counterion leading to a sandwich type structure made by two [Mg(Porph)(NCO)](-) anion complexes and a dimer made by two [K(18-crown-6)](+) counterions. The title compound crystallizes in the monoclinic system, space group P2(1)/n, with a = 11.568(2) angstrom, b = 19.507(4) angstrom, c= 22.647(5) angstrom, beta = 102.82(3)degrees, V = 4983.2(18) angstrom(3) and Z=4. The supramolecular architecture includes weak C-H center dot center dot center dot pi intermolecular interactions. This magnesium-porphyrin dimer species was also-characterized by UV-vis, IR and fluorescence spectroscopy and a cyclic voltammetry investigation was also carried out on this species. (C) 2016 Elsevier Ltd. All rights reserved.

A novel isopolymolybdates functionalized by rare earth complexes namely, [La (eta(2)-NO3) (dmso)(7)](2) [beta- Mo8O26] (1) has been successfully synthesized and characterized by routine methods: IR, X-ray powder diffraction, UV-Visible absorption and single crystal X-ray diffraction. The title compound is crystallized in monoclinic space group P2(1)/n with a = 11.566 (2) angstrom, b = 28.522 (6) angstrom, c = 12.644 (3) angstrom, beta = 91.94 (3)degrees. The structural feature of 1 is that lanthanum complexes form a honeycomb network, in which resides the [beta-Mo8O26](4-) isomer. The cohesion structure is ensured by non typical hydrogen bonding interactions causes a 3D supramolecular network. Absorption spectrum, optical band gap energies have been investigated. (C) 2016 Elsevier B.V. All rights reserved.

The synthesis, the UV-visible, FT-IR and Mossbauer spectroscopy and the crystal structure characterizations of the bis[4-(2-Aminoethyl)morpholine]tetrakis(4-metoxyphenyl)porphy-rinato)iron(II) complex are described. The title compound crystallizes in the triclinic, space group P-1, with a = 11.1253(4) angstrom, b = 11.2379(4) angstrom, c = 11.5488(4) angstrom, alpha = 72.304(2)degrees, beta = 86.002(2)degrees gamma = 72.066(2)degrees, V = 1308.28(8) angstrom(3), Z = 1. The Mossbauer data are consistent with an iron(II) low-spin (S = 0) porphyin species. The spin-state is confirmed by the value of the average equatorial iron-nitrogen pyrrole distance (Fe-Np = 1.988(2) angstrom) which is in the normal range of low-spin iron(II) porphyrins. The supramolecular architecture involve hydrogen bonding including C-H ... O and weak C-H ... Cg pi intermolecular interactions involving centroides (Cg) pyrrole and phenyl rings. (C) 2016 Elsevier B.V. All rights reserved.

The title compound is obtained from DMSO solutions of [Bu 4 N][Mo 6 O 19 ] and Eu(NO 3 ) 3 (333 K, 2 h, 75% yield).

In the title compound, C17H28N2O3, the isoxazolidine ring adopts an envelope conformation with the O atom deviating from the mean plane of the other four ring atoms by 0.617 (1) Å. In the crystal, molecules are linked via weak C—H...O hydrogen bonds, forming chains which extend along the b-axis direction.

A novel mixed isopolymolybdates functionalized by rare earth complexes namely, [Eu(dmso)8] [Eu(η2-NO3)2(dmso)4(α-Mo8O26)0.5][Mo6O19] (1) has been successfully synthesized by the step method and characterized by UV–visible spectroscopy, single crystal molecular structure and photoluminescence. The title compound crystallizes in the monoclinic crystal system (P21/n space group) with the cell parameters a = 19.6321 (7) Å, b = 20.0301 (8) Å, c = 20.2055 (10) Å and β = 95.3885 (17)°.Within the crystal structure of (1), the europium complexes form a grid-like network where are located the Lindqvist type-[Mo6O19]2 − polyanion. The structure cohesion is ensured by S ⋯ O and non-conventional hydrogen bonding interactions leading to a 3D supramolecular network. Absorption spectrum, optical band gap energies as well as photoluminescence properties of titled rare earth complexes have been investigated. The CIE chromaticity coordinates reveal that this compound is a promising orange-reddish luminophore that can be used in many technology applications.