Polyhedron最新文献

{"title":"Polyoxometalates ionic liquids based magnetic nanocomposites as an efficient heterogeneous catalysts for oxidation of thiobenzoic acid and dibenzothiophene by employing RP-HPLC-UV","authors":"Roman Jaffar ,&nbsp;Najla AlMasoud ,&nbsp;Khurram Shahzad Munawar ,&nbsp;Sana Rauf ,&nbsp;Taghrid S. Alomar ,&nbsp;Hafiz Muhammad Asif ,&nbsp;Zeinhom M. El-Bahy ,&nbsp;Hameed Ullah ,&nbsp;Saifullah","doi":"10.1016/j.poly.2024.117311","DOIUrl":"10.1016/j.poly.2024.117311","url":null,"abstract":"<div><div>Sulfur compounds need to be effectively rejected from fuel to maintain a clean environment. The removal of sulfur compounds from thiocompounds has received increased attention due to the negative environmental and industrial consequences of sulfur emissions. We examine the effectiveness of polyoxometalate (POM) ionic liquid-based nanocomposites as catalysts for the oxidative desulfurization of thiobenzoic acid and other sulfur-containing chemicals. Na-POMIL@NCP and Cr-POMIL@NCP were synthesized and thoroughly characterized using a variety of analytical techniques, including Fourier-transform infrared spectroscopy (FT-IR), UV–visible spectroscopy, powder X-ray diffraction (P-XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), fluorescence spectroscopy, and vibrating sample magnetometer (VSM). POMIL-based nanocomposites with Fe₃O₄@SiO₂ exhibit both catalytic activity and adsorption capability. To evaluate sulfur removal efficiency and investigate the transformation paths of the thio compounds, high-performance liquid chromatography (HPLC) was performed at 33 °C using a C18 column with an acetonitrile–water mobile phase (1:1 ratio). The catalytic conversion of thiobenzoic acid and dibenzothiophene occurs at temperature, oxidant O/S ratio and catalyst concentration were investigated to determine the best catalyst for a given process. Under moderate conditions, this work proposes a cost-effective and ecologically acceptable approach for thiobenzoic acid (TB) and dibenzothiophene (DBT) production employing H₂O₂ as an oxidant and Na-POMIL@NCP and Cr-POMIL@NCP as heterogeneous catalysts. They are highly effective for oxidizing sulfur compounds included in diesel to lower the sulfur levels of fuel. This study provides to the development of innovative materials for ecologically friendly sulfur removal applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"266 ","pages":"Article 117311"},"PeriodicalIF":2.4,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New complexes of [5,10,15,20-(tetraphenylporphyrin)] and dichloride (5,10,15,20-tetraphenylporphyrinato) antimony(V) hexachloridoantimonate(V) functionalized with polyethyleneimine: Synthesis, characterization, and application in Eriochrome Black T adsorption from water","authors":"Raoudha Soury ,&nbsp;Mahjoub Jabli ,&nbsp;Mabrouka El Oudi ,&nbsp;Khalaf M. Alenezi ,&nbsp;Ahmed Al Otaibi ,&nbsp;Fahad Abdulaziz ,&nbsp;Hind A. AlGhamdi ,&nbsp;Amor Bchetnia","doi":"10.1016/j.poly.2024.117305","DOIUrl":"10.1016/j.poly.2024.117305","url":null,"abstract":"<div><div>In the current work, new complexes namely [5,10,15,20 (tetraphenylporphyrin)] /Polyethyleneimine (H₂TPP-PEI) and Dichlorido(5,10,15,20-tetraphenylporphyrinato)antimony(V) hexachloridoantimonate(V)/Polyethyleneimine ([Sb(TPP)Cl₂][SbCl₆]-PEI) were successfully prepared and characterized. The prepared compounds were thoroughly analysed using ¹H NMR, UV, XRD, XRF, TGA-DTA, SEM, and EDAX. SEM analysis showed that the addition of polyethyleneimine to the porphyrin core clearly changed the morphological properties. The optical gap values were calculated using the tauc plot method and were equal to 1.877, 2.030, 1.862, and 2.017 eV for H₂TPP, [Sb(TPP)Cl₂] [SbCl₆], H₂TPP-PEI and ([Sb(TPP)Cl₂][SbCl₆]-PEI), respectively. The existence of sharp peaks at 2θ between 16° and 80° displayed the crystalline nature of the prepared porphyrinic compounds. The change in thermal decompositions for H₂TPP, [Sb(TPP)Cl₂][SbCl₆], H₂TPP-PEI and ([Sb(TPP)Cl₂][SbCl₆]-PEI) revealed that the addition of polyethyleneimine to porphyrin affected the thermal characteristics. The prepared complexes were, further, investigated for the adsorption of Eriochrome Black T (an anionic dye) from water. Highest adsorption capacities were accomplished using [Sb(TPP)(Cl₂)]-PEI (164 mg/g) and H₂TPP-PEI (82 mg/g) under the following experimental conditions (pH = 5, temperature = 19 °C, time = 60 min). However, the adsorption capacities remains poor for H₂TPP and Sn(TPP)(Cl₂). The adsorption data complied well with pseudo second order, Freundlich, and Temkin equations. Overall, the adsorption results had confirmed that polyethyleneimine functionalized porphyrins could be used as a proficient adsorbent of anionic dyes from water.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"266 ","pages":"Article 117305"},"PeriodicalIF":2.4,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of tetraphenylphosphonium/polysulfide hybrids and their temperature-induced switchable WORM/flash electrical memory behavior","authors":"Zhaoxun Lian,&nbsp;Ning Zhao","doi":"10.1016/j.poly.2024.117301","DOIUrl":"10.1016/j.poly.2024.117301","url":null,"abstract":"<div><div>The development of innovative non-volatile storage materials is essential for the progression of next-generation high-performance storage devices. In this study, a hybrid material (Ph₄P)₂S₇ was synthesized, and single crystal structure analysis demonstrated that the organic tetraphenylphosphonium cation (Ph)₄P⁺ adopts a regular tetrahedral conformation and forms one-dimensional chains through C<img>H···π interactions. The (S₇)^2- anion, characterized by quasi-bicentric symmetry and a right-handed helical cluster, is confined within the one-dimensional quantum well established by the (Ph)₄P⁺ cation chain in the organic matrix. A device composed of FTO/(Ph₄P)₂S₇/Ag was fabricated through spin-coating, demonstrating remarkable temperature-induced switchable binary write-once-read-many-times (WORM)/Flash electrical memory behavior. At room temperature, the material demonstrated nonvolatile binary WORM-type resistance switching behavior with a switching ratio of 1.95 × 10³ and an onset voltage of 1.01 V. Conversely, at 150 °C, it transits into binary Flash-type resistance switching behavior characterized by current ratio of 3.34 × 10² and onset/reset voltages of 1.05/−1.99 V. The mechanism underlying binary resistive switching is identified as spatial charge-limited charge capture. Furthermore, the observed reversible transition between WORM- and Flash- type electrical memory behavior at elevated temperatures can be attributed to lattice expansion of the (Ph)₄P⁺ cations at high temperatures, resulting in denser packing of organic molecules and deeper trapping potential wells for electrons within the active layer. This study provides theoretical insights into developing novel high-performance information storage materials.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"266 ","pages":"Article 117301"},"PeriodicalIF":2.4,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702203","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sensitivity of pure and Ni-decorated boron nitride B12N12 nanocages toward CH4, H2S, and N2 biogases: A DFT study","authors":"Tamer H.A. Hasanin ,&nbsp;Manar H.A. Hamad ,&nbsp;Nayra A.M. Moussa ,&nbsp;Asmaa M.M. Mahmoud ,&nbsp;Mohamed Y. El-Sayed ,&nbsp;Al-shimaa S.M. Rady ,&nbsp;Mahmoud A.A. Ibrahim","doi":"10.1016/j.poly.2024.117302","DOIUrl":"10.1016/j.poly.2024.117302","url":null,"abstract":"<div><div>The sensitivity of pure and Ni-decorated boron nitride (B₁₂N₁₂) nanocages toward CH₄, H₂S, and N₂ biogases was adequately unveiled by employing versatile density functional theory (DFT) calculations. In this regard, the Gas∙∙∙B₁₂N₁₂ and ∙∙∙Ni@B₁₂N₁₂ complexes were studied within all possible configurations. Based on the energetic quantities, the Ni@B₁₂N₁₂ nanocage exhibited higher sensitivity than the pure one toward the investigated gases. Among all studied complexes, the H₂S∙∙∙Ni@B₁₂N₁₂ complex exhibited the most favorable adsorption (<em>E</em>_ads) and interaction (<em>E</em>_int) energies with values of –29.25 and –29.46 kcal/mol, respectively. According to the outlines of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index analyses, the closed-shell nature of the interactions within the investigated complexes was ensured. Substantial alterations in the molecular orbitals distribution patterns of pure and Ni-decorated B₁₂N₁₂ nanocages were observed, announcing the occurrence of the adsorption process within the investigated complexes. The obtained negative values of thermodynamic parameters ensured the spontaneous exothermic nature of the investigated Ni-decorated complexes. Upon density of states (DOS) analysis, the influence of adsorbed gases on the electronic characteristics of the pure and Ni-decorated B₁₂N₁₂ nanocages was highlighted. According to the emerging findings, the pure and Ni-decorated B₁₂N₁₂ nanocages are promising sensing materials for biogas components, especially CH₄, H₂S, and N₂ gases.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117302"},"PeriodicalIF":2.4,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Self-assembly of tetra nuclear lanthanide (Pr, Nd) hydroxo clusters with functionalized β-diketone: Experimental and theoretical studies","authors":"Ananda Kumar Jami ,&nbsp;Pilli V.V.N. Kishore ,&nbsp;Venkatesan Srinivasadesikan ,&nbsp;Bharat Kumar Tripuramallu ,&nbsp;Maddina Sreenivasa Rao","doi":"10.1016/j.poly.2024.117306","DOIUrl":"10.1016/j.poly.2024.117306","url":null,"abstract":"<div><div>Reaction of LnCl₃·6H₂O (Ln = Pr, Nd) with functionalized β-Diketone {<em>ortho</em>-hydroxydibenzoylmethane (HO-DBM)} in 1:2 ratio in methanol and in presence of triethylamine (excess) as base yielded two tetra nuclear lanthanide hydroxo clusters of composition [Ln₄(O-DBM)₄(HO-DBM)₄(µ₃-OH)₂][Et₃NH]₂<strong>.</strong>3CH₂Cl₂, (Ln = Pr (<strong>1</strong>), Nd (<strong>2</strong>)). The clusters <strong>1</strong> and <strong>2</strong> has been structurally characterized by single crystal X-ray diffraction. A one-dimensional supramolecular chain is observed in the solid state structure (<strong>2</strong>), where dichloromethane solvent molecules are linked to the phenyl rings of adjacent diketone linkers through C<img>H⋯π and Cl⋯π interactions. Theoretical studies support the stability of structure (2), with calculated geometric parameters aligning with experimental findings.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"266 ","pages":"Article 117306"},"PeriodicalIF":2.4,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A simple and highly selective chalcone fluorescent chemical sensor for the detection of tryptophane","authors":"Yuting Liu ,&nbsp;Zixu Zhang ,&nbsp;Dawei Yin ,&nbsp;Yukai Huang ,&nbsp;Ying Liu ,&nbsp;Jinze Li ,&nbsp;Ruilin Zheng","doi":"10.1016/j.poly.2024.117303","DOIUrl":"10.1016/j.poly.2024.117303","url":null,"abstract":"<div><div>In this study, 1-ferrocenyl-3-(2-hydroxyphenyl) allyl ketone (probe A) was synthesized using a solvent-free method in conjunction with solid-phase grinding and employed as a probe for the detection of tryptophan (Trp). The probe exhibits selective recognition of Trp as evidenced by UV–Vis and fluorescence spectra. In complex scenarios, the probe’s recognition of Trp remains unaffected by both the presence of interfering substances and the duration of exposure. A pH range of 8 to 12 is found to be optimal for the detection of Trp. Job’s curve analysis revealed that the binding ratio between the probe and Trp is 1:1. Based on the Benesi-Hildebrand equation, the binding constant for the interaction between probe A and Trp is calculated to be 1.5 × 10⁷ M⁻¹. The detection limit for Trp was determined to be 9.55 × 10⁻⁵ M. The sensing mechanism of the probe for Trp was elucidated through ¹H NMR and FT-IR analyses.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117303"},"PeriodicalIF":2.4,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Oxidation of alcohols to carbonyl compounds with H2O2 in water catalyzed by polyoxometalate-based hyper-crosslinked ionic polymer","authors":"Yuwan Yang ,&nbsp;Jianan Yang ,&nbsp;Yongjian Qiu ,&nbsp;Lin Lei ,&nbsp;Songlin Ye ,&nbsp;Enqi Xu ,&nbsp;Yaju Chen","doi":"10.1016/j.poly.2024.117300","DOIUrl":"10.1016/j.poly.2024.117300","url":null,"abstract":"<div><div>The oxidation reaction involving hydrogen peroxide (H₂O₂) in water is of great attraction in fundamental research and industrial application, but there is still a long way to go. Herein, a new hybrid catalyst PW@Py-HIP was successfully synthesized by immobilization of phosphotungstic anions onto/into the pyridinium-based hyper-crosslinked ionic polymer using a post-synthetic strategy. This facile synthetic method afforded heterogeneous catalyst with a large specific surface area of 428.7 m²·g⁻¹ and stable polymeric skeleton. The amphiphilic PW@Py-HIP exhibited remarkable catalytic activity and quantitative selectivity for the oxidation of alcohols into carbonyl compounds with H₂O₂ in water. The turnover frequency (TOF) and turnover number (TON) values reached 1088.9 h⁻¹ and 4083.3, respectively. Owing to its good heterogeneous nature, PW@Py-HIP can be recycled for six times without significant loss of activity. The developed catalytic system confirmed to be beneficial toward the synthesis of related carbonyl compounds from various alcohols with appreciable conversions.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117300"},"PeriodicalIF":2.4,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel conjugated 5-pyridin-2-ylmethylidene 2-thio-4H-imidazol-4-ones and their complexes with copper(II) chloride","authors":"Anna V. Berezina ,&nbsp;Viktor A. Tafeenko ,&nbsp;Artem V. Semykin ,&nbsp;Anna A. Moiseeva ,&nbsp;Xuimei Bai ,&nbsp;Alexander V. Finko ,&nbsp;Alisa P. Chernyshova ,&nbsp;Nikolai V. Zyk ,&nbsp;Elena K. Beloglazkina","doi":"10.1016/j.poly.2024.117295","DOIUrl":"10.1016/j.poly.2024.117295","url":null,"abstract":"<div><div>Three novel 2-thio-4H-imidazol-4-ones containing conjugated five, six- or seven-membered S,N-heterocycle and pyridin-2-ylmethylidene moiety (L) were synthesized by two-step reaction sequence starting from 2-thiohydantion. The ligand structures were confirmed by ¹H NMR, ¹³C NMR and HRMS. The reactions of the ligands L with copper chloride dihydrate give the complexes of LCuCl₂ composition. Copper coordination compounds with 6-(pyridin-2-ylmethylidene)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5(6H)-one (L1) and 2-(pyridin-2-ylmethylidene)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3(2H)-one (L2) were characterized by the X-ray data, demonstrating the distorted tetrahedral copper coordination environment. It was shown that the presence in the ligand L1 of a five-membered thiazolidine ring fused with imidazolone leads to a significant change in the geometric characteristics of the complex: an increase in the Cu-S distance and the flattening of copper coordination polyhedron. Both synthesized complexes were evaluated using cyclic voltammetry and demonstrated the quasi-reversible reduction of Cu(II) at ∼ −0.25 V. Testing of the antibacterial activity on the reporter strains E. coli ΔtolC pDualrep2 (AmpR) and E. coli lptDmut pDualrep2 (KanR) showed a lower activity of the synthesized copper-containing complexes compared to the complexes of similar ligand that did not have an additional condensed ring in its structure.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117295"},"PeriodicalIF":2.4,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and sulphide ion sensing study of a Cu(II) complex of aroyl hydrazone","authors":"Moumita Chakraborty ,&nbsp;Antu Mondal ,&nbsp;Anwesha Ghosh ,&nbsp;Alakananda Mahapatra ,&nbsp;Tapan Kumar Mondal ,&nbsp;Shyamal Kumar Chattopadhyay","doi":"10.1016/j.poly.2024.117294","DOIUrl":"10.1016/j.poly.2024.117294","url":null,"abstract":"<div><div>Herein, we report a Cu(II) complex {[Cu^II(HL)(H₂O)₂]Cl} of a benzoylhydrazone Schiff base ligand (4-((2-benzoylhydrazineylidene)methyl)-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium chloride) (H₂L). The molar conductance in solution, magnetic susceptibility, ESI-MS and EPR spectroscopy have been performed to justify the structure of the complex. The solid-state structure of the complex has also been solved by single crystal X-ray diffractometry. Cu(II) centre is penta-coordinated with imine-N, phenoxide-O and deprotonated amide-O donor of the ligand and two H₂O molecules occupying the coordination sphere forming a distorted square pyramidal geometry (τ = 0.32). We have studied the anion sensing property of the complex by monitoring the changes in the UV–Vis and fluorescence spectra of the complex in aqueous Tris-HCl buffer medium with incremental addition of various anions as tetrabutylammonium/sodium salts. The complex shows appreciable sensitivity toward sulphide ion, among various other anions, with association constant (K_b) for binding of the complex with S²⁻ and lowest detection limit (L.O.D) value of 6.87 × 10⁴ M⁻¹ and 6.9 × 10⁻⁷ M, respectively. Thus, the complex can be used as an efficient S²⁻ probe. The mechanism of sensing is found to be displacement of the fluorescent ligand from the Cu(II) complex by the sulphide ion.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117294"},"PeriodicalIF":2.4,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653628","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Supramolecular architectures, Hirshfeld surfaces analysis, spectroscopic, computational and photovoltaic properties of nickel(II) binary and ternary complexes of N-phenethyl-iminodiacetate (2-) chelate","authors":"D.K. Patel ,&nbsp;D. Choquesillo-Lazarte ,&nbsp;A. Castiñeiras ,&nbsp;J. Niclós-Gutiérrez","doi":"10.1016/j.poly.2024.117284","DOIUrl":"10.1016/j.poly.2024.117284","url":null,"abstract":"<div><div>The bluish-green color nickel(II) binary and/or ternary compounds have been isolated from the solution of stoichiometric reaction between Ni(II) hydroxy-carbonate and <em>N</em>-phenethyl-iminodiacetic acid (H₂pheida) chelating ligand in aqueous media with compound (2); [Ni(pheida)(Him)₃]·4H₂O and without imidazole compound (1); [Ni(pheida)(H₂O)₃]. The crystal pattern of binary compound [Ni(pheida)(H₂O)₃] (1) differs from the related tetra-hydrated ternary complex of [Ni(pheida)(Him)₃]·4H₂O (2) can be attributed to the presence of stronger N-(Him) spacer of imidazole ligand. The compounds reported herein, have been characterized by means of elemental analysis, FTIR, UV–vis, TGA and X-ray crystallography. Moreover, the distinctive inter-molecular forces particularly H-bonding interactions, 2D fingerprint plots and supramolecular architecture have been studied using Hirshfeld surface analysis. The nickel(II) binary and ternary complexes (1) and (2) show distorted octahedral geometry around the Ni(II) ion of the type 1 + 2 + 2 + 1 imposed by 3<em>d</em>⁸ electronic configuration with degenerate fully and half occupied t_2g⁶ and e_g² orbitals respectively. The higher John-Teller distortion has been observed for complex (2) than that of complex (1). The IDA arm of chelate adopted <em>fac</em>-NO₂ conformation in both complexes (1) and (2). Moreover, the photovoltaic properties as semiconducting nature for ligand and their corresponding Ni(II) complexes were estimated using Tauc’s equation, αhν = A(hν-E_g)^r, where r = ½ for indirect and 2 for direct electronic transitions through UV–vis absorption data. The indirect and direct electronic transition bandgap (E_g) calculated for complex (1) is 2.0 and 3.07 eV respectively. Similarly, 2.55 and 4.39 eV respectively measured for complex (2).</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117284"},"PeriodicalIF":2.4,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}