Polyhedron最新文献

{"title":"Isostructural square planar mononuclear copper(II) and nickel(II) complexes: Catecholase and phenoxazinone synthase activity, protein and DNA-binding insights, and molecular docking","authors":"Bilash Chandra Roy ,&nbsp;Ernest Debbarma ,&nbsp;Dipanwita Chakraborty ,&nbsp;Biswajit Dey ,&nbsp;Dipmalya Basak ,&nbsp;Susanta Ghanta ,&nbsp;Tufan Singha Mahapatra","doi":"10.1016/j.poly.2025.117492","DOIUrl":"10.1016/j.poly.2025.117492","url":null,"abstract":"<div><div>Two new isostructural mononuclear [Cu(L)₂] (<strong>1</strong>) and [Ni(L)₂] (<strong>2</strong>) complexes (where ligand: (3-ethoxypropyl)imino) methyl)naphthalene-2-ol) were synthesized and characterized using various spectroscopic and structural characterizations. Single-crystal X-ray diffraction analysis unveiled that both the complexes (<strong>1</strong> and <strong>2</strong>) manifest an ideal square planar geometry surrounding the Cu(II) and Ni(II) metal ions, arises from the coordination of the N₂O₂ donor atoms from two deprotonated Schiff base ligands HL. TD-DFT analysis was conducted to gain better insight into the electronic properties of the ligand HL and its complexes <strong>1</strong> and <strong>2</strong>. Among these two complexes, only [Cu(L)₂] (<strong>1</strong>) demonstrates catalytic oxidation reactivity towards the model substrates, 3,5-di-<em>tert</em>-butyl-catechol and o-aminophenol, effectively mimicking the enzymes catechol oxidase and phenoxazinone synthase, respectively, with turnover numbers (k_cat) of 32.40 h⁻¹ and 9.59 h⁻¹ in MeOH. Furthermore, the efficacy of the protein binding interaction of the ligand HL and complexes <strong>1</strong> and <strong>2</strong> with bovine serum albumin (BSA), human serum albumin (HSA), and DNA was investigated at the atomistic level. The simulation analysis suggested that [Ni(L)₂] (<strong>2</strong>) complex binds more strongly with BSA, HSA and DNA than the HL and [Cu(L)₂] (<strong>1</strong>) with the binding energies of −8.88, −11.88 and −8.73 kcal/mole.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117492"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627968","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":"Sulfated zirconia supported on nickel with TBHP for the selective oxidation of veratryl alcohol to veratraldehyde","authors":"P. Tamizhdurai ,&nbsp;V.L. Mangesh ,&nbsp;C. Kavitha ,&nbsp;G. Shoba ,&nbsp;S. Padmanabhan ,&nbsp;Ganesan Subbiah ,&nbsp;Amel Gacem ,&nbsp;Neeraj Kumar Shukla ,&nbsp;Sultan Alshehery ,&nbsp;Ghadah Shukri Albakri ,&nbsp;Maha A. Alreshidi ,&nbsp;Krishna Kumar Yadav","doi":"10.1016/j.poly.2025.117489","DOIUrl":"10.1016/j.poly.2025.117489","url":null,"abstract":"<div><div>Verataldehyde has been used as a precursor for different kinds of industry-related products, including odorants, flavourings, and medicines. The foremost objective of this endeavour is to oxidize veratryl alcohol (VA) into veratraldehyde (VAld). All the reactions were carried out in a continuous-process reactor. A metallic catalyst with the Ni/SO₄/ZrO₂ ratios were formed using the wet impregnation technique. These metals were added to the synthesized zirconium oxychloride, or ZrO₂, which has a high mesoporous character. Characterization of the catalysts was done with HR-TEM, BET, FT-IR, TGA, and XRD. Through catalyst optimization, the continuous flow reactor parameters (pressure, temperature, reaction time, and WHSV⁻¹) have been adjusted to maximize VA conversion and selectivity. The following were the ideal conditions for the catalytic reaction of Ni/SO₄/ZrO₂: 90 °C, 10 bar of pressure, 3.2 g of catalyst, and 4 mL <em>tert</em>-Butyl hydroperoxide (TBHP) solvent. As a result, the reaction exhibited 100 % selectivity and a higher conversion rate. Even after five reaction runs, the catalyst maintained a 99 % yield, demonstrating both its stability and reusability. The conversion of VA to VAld can be commercially exploited through continuous reaction studies. Additionally, waste products were used to synthesise catalytic support, and the metal components are considerably cheaper than noble metals.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117489"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632100","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":"Hydroxyapatite-loaded cobalt nanoparticles catalyze the 5-hydroxymethylfurfural green oxidation to 2,5-furandicarboxylic acid under mild conditions","authors":"Yadong Song ,&nbsp;Kun Gao ,&nbsp;Luxiao Zhou ,&nbsp;Huahua Yu ,&nbsp;Ronge Xing ,&nbsp;Song Liu ,&nbsp;Pengcheng Li ,&nbsp;Yukun Qin","doi":"10.1016/j.poly.2025.117490","DOIUrl":"10.1016/j.poly.2025.117490","url":null,"abstract":"<div><div>A feasible scheme for the aerobic oxidation of 5-hydroxymethylfurfural (HMF) to FDCA without the addition of any soluble base is proposed. The nano catalysts were prepared by loading the common non-precious metal cobalt with the emerging acid-base mineral hydroxyapatite, and sodium hypochlorite (Sodium hypochlorite) and water were used as the oxidant and solvent, respectively, to produce FDCA with a yield of 73.7 % under alkali-free, ambient temperature and pressure (30 °C, air pressure) conditions for only 1 h. The main reaction parameters, such as the loading amount of Co/HAP, the content of sodium hypochlorite, the reaction temperature, and the reaction time, were systematically investigated. Main reaction parameters. From the preparation of catalyst to the catalytic conversion of HMF, the principle of green chemistry was fully adhered to, and the activity of the catalyst remained stable after the secondary activation, which successfully realized the catalytic conversion of HMF without adding extra alkali and with low energy consumption.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117490"},"PeriodicalIF":2.4,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627969","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, structures and biological activities of two butterfly-shaped Yb4 complexes","authors":"Feng-Jiao Chen ,&nbsp;Yan-Ni Ling ,&nbsp;Ke-Yi Wang ,&nbsp;Yu-Qing Yao ,&nbsp;Wen-Hui Chen ,&nbsp;Ye Liu ,&nbsp;Jin-Yu Zhao ,&nbsp;Xiao-Yan Xin ,&nbsp;Ying Shi ,&nbsp;Wen-Min Wang","doi":"10.1016/j.poly.2025.117473","DOIUrl":"10.1016/j.poly.2025.117473","url":null,"abstract":"<div><div>Two tetranuclear lantharide-based complexes: [Yb₄(<em>μ</em>₃-OH)₂(acac)₄(L¹)₆] (<strong>1</strong>) and [Yb₄(<em>μ</em>₃-OH)₂(acac)₄(L²)₆]·2CH₃CN (<strong>2</strong>) (Hacac = acetylacetone; HL¹ = (Z)-5-((4-methoxybenzylidene)amino)-8-hydroxyquinoline; and HL² = (Z)-5-((4-ethoxybenzylidene)amino)-8-hydroxyquinoline) were constructed and structurally characterized. These complexes are members of the triclinic crystal structure with space group <em>P</em> − 1, according to X-ray diffraction research. The structure of complexes <strong>1</strong> and <strong>2</strong> is isostructural, while the four Yb^III ions are joined by <em>μ</em>₃-O to create a parallelogram core, giving the whole molecule a butterfly-shaped structure. Additionally, studies on biological activity show that the complexes <strong>1</strong> and <strong>2</strong> exhibit superior antibacterial properties compared to ligands HL¹, HL², and Yb(acac)₃·2H₂O against <em>Escherichia coli</em>, <em>Bacillus subtilis</em>, <em>Staphylococcus aureus,</em> and <em>Candida albicans</em>. Research has also been done on the interactions between complexes <strong>1</strong> and <strong>2</strong> and CTDNA, and the findings indicate that complexes <strong>1</strong> and <strong>2</strong> are primarily intercalated with CTDNA.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117473"},"PeriodicalIF":2.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600633","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":"Design and evaluation of photothermal and chemical multimodal antibacterial agents based on ZIF-8","authors":"Jiaojiao Luo ,&nbsp;Yifan Liang ,&nbsp;Jian-Ying Lin ,&nbsp;Huiling Fan","doi":"10.1016/j.poly.2025.117491","DOIUrl":"10.1016/j.poly.2025.117491","url":null,"abstract":"<div><div>Bacterial infections pose a significant threat to global public health, and the presence of bacterial biofilms complicates the treatment of these infections. Therefore, the development of materials with both antibacterial and antibiofilm properties is crucial. In this study, we designed a composite material that combines chemical and photothermal antibacterial functions using a zeolitic imidazolate framework (ZIF-8) and protocatechuic acid (PCA). PCA-ZIF was synthesized by immersing ZIF-8 in a PCA solution, followed by surface encapsulation with polydopamine (PDA) through dopamine polymerization to enhance its photothermal therapy potential. This process yielded PCA-ZIF@PDA, which can generate localized hyperthermia and gradually release PCA to achieve multimodal antibacterial activity. The structure of the composite was characterized using XRD, FTIR, SEM, and BET, and its photothermal performance under 808 nm laser irradiation, drug release profile, and in vitro antibacterial efficacy were also evaluated. The results indicated that the immersion of PCA did not alter the crystal structure of ZIF-8, however, the polydopamine (PDA) coating significantly reduced its crystallinity. The PCA loading capacities were measured at 253.7 mg⋅g⁻¹ for PCA-ZIF and 209.2 mg⋅g⁻¹ for PCA-ZIF@PDA. The photothermal conversion efficiency of the 1 mg⋅mL⁻¹ sample under 808 nm irradiation was found to be 61.4 %. Under near-infrared irradiation and acidic conditions (pH 5.0), the cumulative drug release from PCA-ZIF@PDA reached 91 % after 12 h. Antibacterial experiments demonstrated that PCA-ZIF@PDA effectively killed <em>E. coli</em> and <em>S. aureus</em>, inhibited their growth, and significantly prevented biofilm formation.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117491"},"PeriodicalIF":2.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620777","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 and structure of {Mo2O2S2} cluster compounds with pyrazole ligands","authors":"Anna V. Konkova,&nbsp;Darya V. Evtushok,&nbsp;Michael A. Shestopalov,&nbsp;Anton A. Ivanov","doi":"10.1016/j.poly.2025.117488","DOIUrl":"10.1016/j.poly.2025.117488","url":null,"abstract":"<div><div>Extending the family of oxothiomolybdates, the interaction of (pzH₂)₂[Mo₂O₂S₂(H₂O)₂(C₂O₄)₂] with pyrazole (pzH) at different reaction conditions in a sealed glass ampoules was studied. Varying reaction temperature (120–150 °C) and time (24–48 h), the formation of a binuclear cluster (pzH₂)₂[<em>anti</em>-Mo₂O₂S₂(pzH)₂(C₂O₄)₂], dimer [{Mo₂O₂S₂(pzH)₃}₂(C₂O₄)₂], dimer [{Mo₂O_2.765S_1.235(pzH)₃}₂(C₂O₄)₂] and complex compound [Mo₈S₆O₁₂(pzH)₆(pz)₆] is observed. The last compounds in this series are formed simultaneously with the decomposition of the cluster complex. The composition and structure of the compounds have been determined by elemental analysis and powder and/or single-crystal X-ray diffraction analysis.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117488"},"PeriodicalIF":2.4,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600632","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":"Ruthenium(II) p-cymene complexes bearing amine-functionalized N-heterocyclic carbenes: Synthesis, characterization, in silico and enzyme inhibition studies","authors":"Beyhan Yiğit ,&nbsp;Adem Ertürk ,&nbsp;Duygu Barut Celepci ,&nbsp;Hasan Akdan ,&nbsp;Enes Evren ,&nbsp;Tuğba Taskin-Tok ,&nbsp;Murat Yiğit ,&nbsp;Muhittin Aygün ,&nbsp;İsmail Özdemir ,&nbsp;İlhami Gülçin","doi":"10.1016/j.poly.2025.117483","DOIUrl":"10.1016/j.poly.2025.117483","url":null,"abstract":"<div><div>Although the ruthenium <em>N</em>-heterocyclic carbene (NHC) complexes have been widely used in catalysis, they have only recently been evaluated for medicinal applications. Herein, a series of new ruthenium(II) <em>p</em>-cymene complexes with benzimidazole-based NHC ligands were synthesized by the transmetalation reaction from silver(I)–NHC complexes. These complexes were characterized by FT-IR, ¹H NMR and ¹³C NMR spectroscopy, elemental analysis, and mass spectrometry. Also, the molecular and crystal structures of <strong>3f</strong> has been determined by the single-crystal X-ray diffraction method. Acetylcholinesterase (AChE) plays an important role in neurotransmission by hydrolyzing the neurotransmitter acetylcholine. On the other hand, carbonic anhydrase (CA) has a crucial role in living organisms for the maintenance of some obligatory metabolic functions. All the ruthenium(II) complexes were tested against the enzymes including AChE, hCAs I and II, which associated with epilepsy, glaucoma, and Alzheimer’s disease (AD), respectively. These complexes <strong>3a-f</strong> were recognized as highly potent inhibition effects towards hCA I isoenzyme (Kis: 2.80 ± 0.05–35.46 ± 9.07 μM) and hCA II isoenzyme (Kis: 4.52 ± 0.24–20.20 ± 2.28 μM) and AChE enzyme (Kis: 0.39 ± 0.21–1.31 ± 0.03 μM). Besides these, molecular docking simulations and the ADMET process, which are computational methods, were used to elucidate and verify the results obtained from the above-mentioned studies at the molecular level.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117483"},"PeriodicalIF":2.4,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600634","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":"Mono(guanidinate) chromium(II) chloride complexes: Selective synthesis and structural characterization","authors":"Awal Noor","doi":"10.1016/j.poly.2025.117481","DOIUrl":"10.1016/j.poly.2025.117481","url":null,"abstract":"<div><div>Reaction of the lithium salts of the two sterically bulky guanidinate ligands, {Li[RC(NAr)₂]} (Ar = 2,6-diisopropylphenyl; R = N(CH₂)₅ (<strong>1</strong>); R = NCy₂ (<strong>2</strong>)) with one equivalent of CrCl₂ in tetrahydrofuran (THF) at room temperature yielded the corresponding chloride-bridged binuclear complexes, [{(CH₂)₅NC(NAr)₂}Cr(µ-Cl)₂Cr(THF){(CH₂)₅NC(NAr)₂}]<!--> <!-->(<strong>3</strong>) and [{Cy₂NC(NAr)₂}Cr(µ-Cl)]₂ (<strong>4</strong>). These are rare examples of binuclear mono(guanidinate) chromium(II) chloride complexes without the formation of chromium “ate” complexes. Both complexes were characterized by single crystal X-ray analysis that showed strong boat-like distortions around the chromium centers. In compound <strong>3</strong> the coordination of one THF molecule to one of the Cr leads to two different coordination environments. In <strong>4</strong> both Cr atoms are four coordinated and show distorted square planar geometries around the chromium center. Nearly identical C–N bond lengths show considerable interaction of the lone pair of the non-coordinating <em>N</em>-atom with the conjugated NCN moiety. The three-dimensional Hirshfeld surface analysis and the two-dimensional fingerprint plots showed that H⋯H interactions, H⋯C/C⋯H and H⋯Cl/Cl⋯H H–bonds were the main and at times the strongest contributions for the intermolecular interactions.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117481"},"PeriodicalIF":2.4,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578787","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":"Magnetic interactions in coordination species with 5-sulfosalicylates","authors":"Bojan Kozlevčar ,&nbsp;Zvonko Jagličić ,&nbsp;Andrej Pevec","doi":"10.1016/j.poly.2025.117482","DOIUrl":"10.1016/j.poly.2025.117482","url":null,"abstract":"<div><div>5-sulfosalicylic acid (H₃L) poses three potential coordination groups (carboxylic, sulfonic and hydroxylic) that can deprotonate and enable versatile coordination options with metal ions. This includes a bridging mode, a suitable way to enable stronger magnetic interactions, among adjacent metal ions. Several novel coordination compounds with 5-sulfosalicylates were synthesized and characterized. These are {[Cu(inia)(HL)(H₂O)₂](H₂O)₂}_n <strong>1</strong> (inia – isonicotinamide, C₆H₆N₂O), [Zn(inia)₂(HL)(H₂O)₂](H₂O) <strong>2</strong>, Co(inia)(HL)(H₂O)₅ <strong>3</strong>, {(CH₆N₃)₂[Cu(L)(H₂O)]₂(2OHpy)₄} <strong>4</strong> (2OHpy − 2-hydroxypyridine, C₅H₅NO; CH₆N₃⁺ − guanidinium cation), and (CH₆N₃)Cu(L)(H₂O) <strong>5</strong>. A single crystal XRD analysis reveals structural arrangement of <strong>1</strong>, <strong>2</strong> and <strong>4</strong>. CHN and IR analyses corroborate with the structural data and propose rational formulae also for <strong>3</strong> and <strong>5</strong>. A strong antiferromagnetic (AFM) coupling is found for <strong>4</strong> (<em>J</em> = −116 cm⁻¹/ mol Cu(II)) being in agreement with a pair short monoatomic Cu∙∙∙O∙∙∙Cu’ coordination bridges (Cu∙∙∙O 1.941/ Cu’∙∙∙O 1.998 Å) showing pseudo dimers within coordination polyanions. As no such short contacts are seen for <strong>1</strong>, the magnetically isolated Cu(II) are present in a neutral coordination formulae, while diamagnetic Zn(II) is in <strong>2</strong>. Additionally, a strong AFM coupling is present also in <strong>5</strong> (<em>J</em> = −126 cm⁻¹/mol Cu(II)) with a formulae also suggesting ionic constituents as in <strong>4</strong>. The cobalt compound <strong>3</strong> reveals only a small orbital contribution <em>L</em> within almost magnetically isolated Co(II), giving <em>D</em> = 56.5 cm⁻¹, <em>E</em> = −0.34 cm⁻¹, and <em>zJ</em> = −0.011 cm⁻¹.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117482"},"PeriodicalIF":2.4,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Control of the supramolecular structure of zinc(II) phthalocyanine by morpholine","authors":"Jan Janczak","doi":"10.1016/j.poly.2025.117470","DOIUrl":"10.1016/j.poly.2025.117470","url":null,"abstract":"<div><div>The coordination preference of morpholine as an N- and O-donor ligand (NHC₄H₆O) for the coordination of zinc atom in ZnPc in solution was investigated. Under the conditions used, it has been shown that morpholine coordinates through the N atom to form a <em>T</em>-shaped ZnPc(Morph) complex, that crystallizes in the centrosymmetric space group of the triclinic system as morpholine disolvate, ZnPc(Morph)‧2(Morph) with two molecules in the asymmetric unit. Both independent ZnPc(Morph) molecules exhibit similar conformation with Zn atom out of the N₄-isoindole plane of the phthalocyanine macrocycle that adopts a saucer-shaped. Supramolecular arrangement of the ZnPc(Morph)‧2(Morph) in crystal is characterized by a reduction of π···π interactions and an improvement in inter-system crossing in relation to parent ZnPc and is controlled by the solvent morpholine molecules, which results in increase its solubility and improved photophysical and photochemical properties. The aggregation behaviour of ZnPc(Morph)‧2(Morph) building crystals in solutions was investigated by UV–Vis spectroscopy. Besides, the UV–Vis spectroscopic characterization of the ZnPc(Morph)‧2(Morph) crystals in solutions, the diffuse reflectance spectroscopic (DSR) characterization on the solid sample of ZnPc(Morph)‧2(Morph) was performed. The DSR spectra of ZnPc(Morph)‧2(Morph) exhibit broad bands with a slight blue-shift that might be attributed to a larger exciton coupling resulting from closer contacts between the molecules than in solution. In order to support and verify the experimental results, the DFT and time-dependent (TD) DFT calculations were performed.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117470"},"PeriodicalIF":2.4,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600794","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}