Journal of Molecular Structure最新文献

{"title":"Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative","authors":"","doi":"10.1016/j.molstruc.2024.139896","DOIUrl":"10.1016/j.molstruc.2024.139896","url":null,"abstract":"<div><p>In order to study the structure-activity relationship of xanthene compound, hexahydro xanthene derivative was synthesized and characterized by single crystal X-rays diffraction. The molecular geometry was described in terms of dihedral angles between various rings present in structure. The stability of the supramolecular assembly was reinforced by multiple intermolecular interactions, which were inspected comprehensively via Hirshfeld surface analysis. DFT study revealed the excellent electronic properties and reactivity of synthesized compound. FMO is employed to uncover the orbitals energies and charge transfer within compound. The contribution of van der Waals forces is minor, while covalent nature of bonding is evidenced by the quantum theory of atoms in molecules (QTAIM) study. The electron transition from nonbonding orbitals (LP) to antibonding (LP*) are most prominent donor-acceptor interactions with significant stabilization energy. Ab-initio molecular dynamics reveals the kinetic and thermodynamic stability of present compound at room temperature. The excellent nonlinear optical properties and reactivity is revealed by its remarkable hyperpolarizability value.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metal-organic frameworks and polymer nanoplatform: Biocompatible and photothermal responsive tribromoethanol anesthetic for mice","authors":"","doi":"10.1016/j.molstruc.2024.139925","DOIUrl":"10.1016/j.molstruc.2024.139925","url":null,"abstract":"<div><p>Effective anesthesia is crucial for ensuring the validity and reliability of animal experiments. In recent years, tribromoethanol has been widely used for small animal anesthesia. However, direct injection poses risks of overdose, anesthesia instability, and organ damage, affecting experimental reliability and animal welfare. Therefore, developing a safer and more stable delivery system for tribromoethanol is essential. In this study, we first synthesized two complexes using a solvothermal method. Then, we modified the traditional biopolymer PEG to synthesize an amphiphilic block copolymer, Cyanine 7-PEG-DDAT, which was used to coat CP1 and load tribromoethanol (TBE) for structural characterization. We then conducted biological tests on Cyanine 7-PEG-DDAT-CP1@TBE and compared its anesthetic effects in C57BL/6 mice with those of direct tribromoethanol injection. The results provide a reference for the application of tribromoethanol in mouse models and surgeries.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the structural and optical parameters of Li1.2Ni0.4Fe2O4 for efficient degradation of dye and pharmaceutical compounds","authors":"","doi":"10.1016/j.molstruc.2024.139927","DOIUrl":"10.1016/j.molstruc.2024.139927","url":null,"abstract":"<div><p>Sol-gel auto-combustion route was used for the fabrication of lithium and dysprosium co-doped nickel ferrite (LNDFO). The composite of LNDFO with gCN (LNDFO@gCN) was prepared via ultra-sonication method. The synthesized samples were tested by photodegrading organic pollutants. Different characterization techniques were employed to examine the structure, morphology, elemental composition, and bandgap of prepared photocatalysts. The optical bandgap energy of LNFO, LNDFO, and LNDFO@gCN was 2.92 eV, 2.73 eV, and 2.64 eV, respectively. LNDFO@gCN had the lowest recombination rate of charged species and greater surface area, which makes it an efficient photocatalyst. The degradation shown by LNDFO@gCN for panadol, MB, and phenol was 90.04 %, 93 %, and 89.5 % respectively. EIS and Mott-Schottky analysis revealed that the charge transfer resistance of fabricated composite was less than bare and doped samples, and they were n-type semiconductor materials. As compared to all fabricated photocatalysts, LNDFO@gCN was most efficient photocatalyst due to its high degradation ability, easy formation, and higher charge separation rate.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and structural elucidation of novel quaternary pyridinium salt and indolizine derivatives as an anti-tubercular agent: In Silico and In Vitro screening","authors":"","doi":"10.1016/j.molstruc.2024.139851","DOIUrl":"10.1016/j.molstruc.2024.139851","url":null,"abstract":"<div><p>The <em>in vitro</em> anti-mycobacterial activity of a novel series of diversely substituted quaternary pyridinium salts (<strong>3a-m</strong>) and indolizines (<strong>5a-h</strong>) were assessed against H37Rv strain of <em>Mycobacterium tuberculosis</em> (<em>M.tb</em>). The series of intermediate 1-(2-oxo-2-phenylethyl)-4-(piperidin-1-yl)pyridin-1-ium bromide, which contains a heterocyclic ring molecule, has been prepared by reacting with 4-(piperidin-1-yl)pyridine and phenacyl bromide at room temperature. The final ethyl 3-benzoyl-7-(piperidin-1-yl)indolizine-1-carboxylate analogues were prepared by using pyridin-1-ium bromide with electron-deficient acetylene, undergoing 1, 3-dipolar cycloaddition at the ambient temperature using anhydrous potassium carbonate and N, N-dimethylformamide as a solvent. All the newly synthesized compounds were characterized by spectroscopic techniques such as ¹H and ¹³C NMR, and HRMS. All the synthesized intermediates and final compounds were evaluated for their anti-tubercular activities against H37Rv (ATCC 27294) strain. All the compounds exhibited anti-tubercular activities in the range of 12.5–50 µM. <em>In vitro</em> screening of all derivatives concluded that among all the screened candidates <strong>3k</strong> emerged as an active hit with MIC 12.5 µM, <strong>3l</strong> and <strong>3m</strong> with MIC 25 µM.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thiocarbohydrazide-cross-linked pectin: A promising support material for palladium nanoparticles in the water-mediated Suzuki-Miyaura cross-coupling reaction and the catalytic reduction of 4-nitrophenol","authors":"","doi":"10.1016/j.molstruc.2024.139913","DOIUrl":"10.1016/j.molstruc.2024.139913","url":null,"abstract":"<div><p>Suzuki-Miyaura reaction is a classic palladium-catalyzed reaction for forming Csp²-Csp² bonds. However, the leaching of Pd species and using organic solvents are two important problems that adversely affect their performance, reusability, and greenness. Considering the abundant resources, cheapness, and availability of pectin (Pec), a Pec-based catalyst for the Suzuki reaction in pure water as a non-toxic reaction medium was developed for the first time. In this regard, Pec was chosen as a benign support and cross-linked by thiocarbohydrazide (TCH) to prepare Pec-TCH. The Pec-TCH acted as an efficient reducing and stabilizing agent for in-situ fabrication of Pd(0) nanoparticles. The heterogeneous and air-stable Pec-TCH-Pd(0) nanoparticles were thoroughly characterized. The results exhibited a significant catalytic activity (up to 99%) and reusability (at least 7 times) for in-water Suzuki-Miyaura cross-coupling reaction. The use of TBAB as a phase-transfer catalyst improved the yield of Suzuki reaction since it prevented the problems related to the immiscibility of water and aryl halides as well as the gelation of catalyst. The catalyst was also utilized for water-mediated 4-nitrophenol reduction to 4-aminophenol with NaBH₄ which showed excellent activity (k = 9.2 × 10⁻³ s⁻¹). A very good compatibility with iodobenzene, bromobenzene, and chlorobenzene was observed for the Suzuki reaction. Because of various binding sites such as amino, hydroxyl, carbonyl and thiocarbonyl groups, negligible leach of Pd nanoparticles was observed, as shown by ICP-MS after runing 7^th of reusability studies. Moreover, the leaching, mercury poisoning, and large-scale tests showed its potential for industrial applications.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142147696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of gamma irradiated polycarbonate-polybutylene terephthalate stiff polymer blend products using HS-GC/MS, FTIR and UV/Vis spectroscopy","authors":"","doi":"10.1016/j.molstruc.2024.139917","DOIUrl":"10.1016/j.molstruc.2024.139917","url":null,"abstract":"<div><p>In this study, the fragmentation products of Makro-blend stiff polymer due to gamma exposure were identified using Head space (HS), Gas Chromatography, and Mass Spectrometry (HS-GC/MS) techniques and Fourier Transform Infra-Red (FTIR) spectroscopy. As well the electronic transitions due to gamma exposure were examined using UV/Vis spectroscopy. For the un-irradiated and 10 kGy irradiated samples, one product was detected by (HS-GC/MS) method with a clear peak of Dimethoxyethane (MW = 90), which has a peak area percentage of 98.58% and 97.13%, respectively. With increasing gamma doses the number of identified components was increased. At 1200 kGy, ten components were detected: Biethylene (MW = 54), Dimethoxyethane (MW = 90), 1,1-Dimethoxy-2-propanone (MW = 118), 1,1-Dimethoxy-2-propanol (MW = 120), 1,1-Dimethoxycyclopentane (MW = 130), 1,1-Dimethoxyheptane (MW = 160), 1,1-Dimethoxyoctane (MW = 174), Dimethyl terephthalate (MW = 194), 4-(Diethoxymethyl) benzaldehyde (MW = 208), and Terephthalate dihexyl (MW = 334), which have peaks area percentages of 4.22, 2.98, 25.84, 2.2, 10.65, 38.86, 1.57, 5.91, 1.22, and 6.48, respectively. The recorded mass spectrum of each component confirms the molecular ion peak. The FTIR measurements demonstrate the decrease in the detected band intensities following gamma radiation. Accordingly, a chain scission occurs, which causes the carbonate bond to scission, resulting in the creation of a hydroxyl group and the (–H) abstraction from the backbone of the irradiation blend samples. The absorbance edge of the gamma-exposed samples shifted towards a higher wavelength. This pattern shows that the band gap energy is declining. The use of FTIR and HS-GC/MS in mass spectrometry analysis will be useful tools for examining radiation-induced polymeric fragments and advancing our understanding of the process underlying the creation of these fragments in polymers.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142147899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel coumarin-Schiff base derived electronically distinct fluorescent probes: Synthesis and comparative investigations of their unique selective sensing properties with Cu2+ and Cu+ ions","authors":"","doi":"10.1016/j.molstruc.2024.139929","DOIUrl":"10.1016/j.molstruc.2024.139929","url":null,"abstract":"<div><p>The present work describes the synthesis and comparative investigations of Cu²⁺ and Cu⁺ ions sensing properties of two novel π-extended coumarin-Schiff base-derived electronically distinct fluorescent probes (<strong>4</strong> and <strong>5</strong>). Due to the additional electron donating group substituent (-NEt₂) close proximate to the binding site of Schiff base in probe <strong>5</strong>, it exhibits distinct electronic properties compared to probe <strong>4</strong>. Our studies indicate that probe <strong>5</strong> displays efficient and highly selective fluorescence quenching behaviors with Cu²⁺ and Cu⁺ ions compared to other competitive metal ions (Ca²⁺, Mg²⁺, Al³⁺, Hg²⁺, Pb²⁺, Cd²⁺, Mn²⁺, Co²⁺, Ni²⁺, Fe²⁺, Fe³⁺, Cr³⁺ and Zn²⁺). In our studies, Job's plot experiments revealed that the binding stoichiometry of the ligand-Cu²⁺ was 1:1 for both probes. The limit of detection (LOD) of 2.35 × 10^–5 M and 1.56 × 10^–5 M were obtained for the probes <strong>4</strong> and <strong>5</strong>, respectively. Further, the Stren-Volmer equation has been used to calculate the binding abilities of probes with Cu²⁺ ions; it reveals the binding constant of 6.70 × 10⁴ M^-1 and 22.0 × 10⁴ M^-1 for probes <strong>4</strong> and <strong>5</strong>, respectively. Also, in the present studies, our DFT computed results were comparatively presented to understand the electronic parameters (HOMO-LUMO energy band gaps, ESP and Mulliken atomic charge distribution) of compound <strong>1</strong>, probes <strong>4</strong> and <strong>5</strong>. We anticipate that the developed probes can be used to analyze Cu²⁺ and Cu⁺ ions in environmental and biological samples.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022286024024384/pdfft?md5=6eee10b22a50dd99ab5a3762aa22f581&pid=1-s2.0-S0022286024024384-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, characterization of novel mannich bases and their acetylcholinesterase and glutathione S-transferase inhibitory properties: An in vitro and in silico mechanism research","authors":"","doi":"10.1016/j.molstruc.2024.139733","DOIUrl":"10.1016/j.molstruc.2024.139733","url":null,"abstract":"<div><p>In this study, 4-((3,4-Dimethoxybenzylidene)amino)-5-alkyl(aryl)-2,4-dihydro-3<em>H</em>-1,2,4-triazol-3-ones (<strong>4a-g</strong>) reacted with formaldehyde and 2,6-dimethylmorpholine to obtain seven novel potential biologically active 4-((3,4-Dimethoxybenzylidene)amino)-2-((2,6-dimethylmorpholino)methyl)-5-alkyl(aryl)-2,4-dihydro-3<em>H</em>-1,2,4-triazol-3-ones (<strong>5a-g</strong>). The structures <strong>(5a-g)</strong> of newly synthesized compounds were characterized using FT-IR, ¹H-NMR, and ¹³C-NMR spectral data. The synthesized compounds <strong>(5a-g)</strong> were investigated for it is <em>in vitro</em> enzyme inhibition properties. Results demonstrated that the newly synthesized compounds had valuable enzyme inhibition activities against acetylcholinesterase (AChE) and glutathione S-transferase (GST) enzymes. Their Ki values were calculated in the range of 0.96 ± 0.0557- 9.7967 ± 5.3105 µM, while their IC₅₀ values were calculated in the range of 1.333–3.551 µM. Tacrine was used for AChE, Ethacrynic acid was used for GST as positive standard. Molecular docking studies revealed that compound <strong>5b</strong> binds to AChE and compound <strong>5f</strong> binds to GST with high affinity (−10.2 and −9.1 kcal/mol) in protein-ligand complexes. The stability of the ligand-protein complexes was confirmed by 100 ns molecular dynamics simulations.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Studies on a novel oxo-vanadium(V) complex of a tridentate ONO Schiff base ligand: Synthesis, characterization, X-ray crystal structure, Hirshfeld surface analysis, biological and catalytic activity","authors":"","doi":"10.1016/j.molstruc.2024.139923","DOIUrl":"10.1016/j.molstruc.2024.139923","url":null,"abstract":"<div><p>This study reports the successful synthesis and characterization of a novel oxovanadium(V) complex, [VO(L)(MeOH)(MeO)], prepared from 2-hydroxy-3-methoxybenzaldehyde and 2-methyl-3-aminoquinazoline. To elucidate the structure of the complex, we employed comprehensive characterization techniques such as CHN analysis, molar conductivity measurements, FT-IR, ¹H NMR, UV-Vis spectroscopy, and single-crystal X-ray diffraction. The X-ray analysis confirmed an octahedral geometry around the V(V) center, coordinated with donor atoms from the deprotonated Schiff base ligand, an oxido group, a methanol molecule, and a methoxy group. Hirshfeld surface analysis was employed to evaluate intermolecular interactions.</p><p>Furthermore, the complex exhibited impressively efficient catalytic activity in glucose oxidation under mild conditions (aqueous solution, room temperature, O₂ oxidant), achieving a conversion rate of 98 %. Additionally, the antibacterial activity of the ligand and complex against various bacterial strains, including <em>Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa</em>, and <em>Bacillus cereus</em>, was evaluated. The results demonstrated promising antibacterial potential of the [VO(L)(MeOH)(MeO)] complex, particularly against <em>E. coli, P. aeruginosa</em>, and <em>B. cereus</em>. These findings suggest potential applications of this new oxovanadium(V) complex in both catalysis and antibacterial treatments.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of SiO2 on structural, magnetic, and nonlinear optical behavior of cobalt ferrite nanoparticles","authors":"","doi":"10.1016/j.molstruc.2024.139912","DOIUrl":"10.1016/j.molstruc.2024.139912","url":null,"abstract":"<div><p>CoFe₂O₄ and CoFe₂O₄/SiO₂ were synthesized by sol-gel method. The studies carried out using XRD, FT-IR, SEM, TEM, VSM, UV–Vis DRS, and Z-scan techniques. The CoFe₂O₄ has the inverse cubic spinal structure. TEM and SEM confirmed the less crystallite size of CoFe₂O₄/SiO₂ nanocomposite than CoFe₂O₄. The results show that two samples have a pure single phase cobalt ferrite with face-centred cubic spinel phase. SiO₂ matrix in CoFe₂O₄ nanocomposite results in reduction particle size and magnetic properties as well as enhancement band gap. The band-gap energy of CoFe₂O₄ and CoFe₂O₄/SiO₂ calculated 1.76 and 1.92 eV, respectively. Our findings in nonlinear optical aspects suggest that the distinctive characteristics of CoFe₂O₄/SiO₂ present opportunities for advancements in telecommunications and other related fields.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022286024024219/pdfft?md5=a31b742b3a960ca05f34098daf1f45b6&pid=1-s2.0-S0022286024024219-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}