Journal of Inorganic and Organometallic Polymers and Materials最新文献

{"title":"Nanocomposites of Tin Hydroxide Phthalocyanine Sn(OH)2Pc and Titanium Dioxide Nanoparticles for Improved Antimicrobial Activities","authors":"B. H. Akpeji, H. A. Bawa, A. T. Gbajabiamila, E. E. Elemike, A. Ogunsipe, A. N. Amitaye, Ismail Hossain, A. E. Aziza","doi":"10.1007/s10904-024-03291-1","DOIUrl":"https://doi.org/10.1007/s10904-024-03291-1","url":null,"abstract":"<p>In this research, nanocomposite [TiO₂-Sn(OH)₂Pc] of titanium oxide (TiO₂) and tin hydroxide phthalocyanine, Sn(OH)₂Pc was prepared in the ratio of 1:4 respectively for improved antimicrobial activities. Cassava leaf extract (<i>Manihot esculenta</i>) was used as a bioreductant for the synthesis of TiO₂NPs. The prepared TiO₂ NPs was doped with Sn(OH)₂Pc to investigate their, reaction, structure, morphology and antimicrobial activities on clinical microorganisms. The tin -phthalocyanine Sn(OH)₂Pc, titanium dioxide nanoparticles (TiO₂ NPs) and nanocomposite [TiO₂-Sn(OH)₂Pc] were characterized using the UV-Visible spectrophotometry, Fourier Transform Infrared Spectrophotometry (FTIR), Energy Dispersive Spectrometry (EDX), Powdered X-ray Diffractometry (PXRD), Scanning electron microscpopy (SEM) and Transmission Electron Microscopy (TEM). UV-Visible spectra revealed that Sn(OH)₂Pc, TiO₂ NPs and TiO₂-Sn(OH)₂Pc showed maximum absorption peaks at 632 nm, 344 nm and 500 nm respectively. FTIR results of Sn(OH)Pc, TiO₂ NPs and TiO₂-Sn(OH)₂Pc showed prominent reactive functional groups for OH between 3300 and 3500 cm^− 1 for all the materials among other characteristic groups. The EDX results revealed the elemental composition with percentages of the elements in the nanomaterials. The morphology of the synthesized materials were found irregular for [Sn(OH)₂Pc] and TiO₂NPs and spherical for TiO₂-Sn(OH)₂Pc. The particle size of the nanoparticles was found to be 15.4 nm, 80 nm and 60 nm for [Sn(OH)₂Pc], TiO₂NPs and TiO₂-Sn(OH)₂Pc respectively. Antimicrobial studies carried out on selcted Gram positive bacteria and Gram negative bacteria and fungi revealed good antimicrobial properties in all but with improved activities in the nanocomposite TiO₂-Sn(OH)₂Pc.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"17 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142226796","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":"Innovative Nickel Oxide-Pluronic F127-Escin Hybrids: Synthesis, Characterization, and Dual Bioactivity Against Bacteria and Cancer Cells","authors":"P. Baby Shakila, Muruganantham Bharathi, Nouf M. Alyami, Sulaiman Ali Alharbi, Samer Hasan Hussein-Al-Ali, Saravana Kumar Jaganathan, Palanisamy Arulselvan","doi":"10.1007/s10904-024-03347-2","DOIUrl":"https://doi.org/10.1007/s10904-024-03347-2","url":null,"abstract":"<p>The present work focused on synthesizing and characterizing nickel oxide-Pluronic127-Escin hybrid nanomaterials (NiO-PF127-Escin HNMs) and evaluating their antibacterial and cytotoxic properties against cervical (HeLa) and liver cancer (Hep3B) cells. The NiO-PF127-Escin HNMs were synthesized using a chemical precipitation process. XRD patterns revealed that the synthesized NiO-PF127-Escin HNMs exhibit a face-centered cubic structure with an average crystalline size of 42 nm. TEM analysis showed that the NiO-PF127-Escin HNMs formed a rod-like structure. The elemental composition of the hybrid materials, including Ni, O, and C, was identified by EDX spectrum analysis. DLS results indicated an average particle size of 145.90 nm, and UV–Vis spectral analysis revealed a maximum absorbance at 302 nm, confirming the formation of NiO-PF127-Escin HNMs. Various surface defects of the NiO-PF127-Escin HNMs were analyzed using PL. The NiO-PF127-Escin HNMs exhibited potential antibacterial activity against gram-negative bacterial strains. Additionally, NiO-PF127-Escin HNMs significantly inhibited the viability of both Hep3B and HeLa cells. The results suggest that NiO-PF127-Escin HNMs possess potent antibacterial and cytotoxic properties.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>\u0000","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"60 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210372","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":"Temperature Dependent Thermodynamical and Thermoelectric Behaviour of Hafnium Based Insulators: An Ab-inito Characterization","authors":"Muhammad Saqib Arslan, Muhammad Zulfiqar, Rizwan Ul Hassan, Arslan Zulfiqar, Fahim Ahmed, Khaled Fahmi Fawy, Gideon F. B. Solre","doi":"10.1007/s10904-024-03302-1","DOIUrl":"https://doi.org/10.1007/s10904-024-03302-1","url":null,"abstract":"<p>This study aims to conduct a comprehensive investigation into the thermodynamic and thermoelectric potential of the (Ca,Sr,Ba)HfO<span>(_3)</span> family. This family has been selected for recognition because of their remarkable achievements in the areas of solar cell and energy storage applications using perovskites. The materials showcased exceptional efficiency and displayed immense potential in these areas of research. Our study delves into the thermodynamically assisted intruding thermoelectric properties of (Ca,Sr,Ba)HfO<span>(_3)</span> compounds. We thoroughly investigate their thermoelectric response, analyzing the impact of carrier concentrations and temperature effects. Our study reveals the noteworthy influence of the high entropic behavior of BaHfO<span>(_3)</span>, leading to a reduction in thermal conductivity and ultimately enhancing thermoelectric performance. This study utilizes Density Functional Theory to analyze the structural, electronic, thermodynamic, and thermoelectric properties of the hafnium based perovskite oxide family (Ca,Sr,Ba)HfO<span>(_3)</span>. Compounds confirm their cubic symmetry through the calculated tolerance factors (<span>(tau)</span>). The lack of negative frequencies in the phonon dispersion curves suggests the thermal stability of this group. The decrease in Helmholtz free energy reliably indicates the thermodynamic stability of the system. This study explores the thermoelectric properties of (Ca,Sr,Ba)HfO<span>(_3)</span> under various levels of electron and hole doping. Variation in carrier concentration and temperature lead to a rise in the power factor. At a temperature of 700 K, the figure of merit (<i>zT</i>) exhibits a correlation with the electron doping concentration, ranging from 77 to 99%. The <i>zT</i> factor achieved a peak value of 88% within the temperature range of 300–700 K, accompanied by hole carrier concentrations ranging from 10<span>(^{17})</span> to 10<span>(^{22})</span>. The <i>zT</i> value remains relatively constant within a specific temperature range, typically between 500 and 700 K, despite variations in hole carrier concentration. Furthermore, BaHfO<span>(_3)</span> demonstrates a significantly greater entropy in comparison to the other two members of its family. It appears that BaHfO<span>(_3)</span> has the potential to provide a substantial response in thermoelectric applications.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"44 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210378","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":"Preface to the Special Issue Memorializing Dr Charles E. Carraher Jr.","authors":"","doi":"10.1007/s10904-024-03306-x","DOIUrl":"10.1007/s10904-024-03306-x","url":null,"abstract":"","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"34 7","pages":"2829 - 2829"},"PeriodicalIF":3.9,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210405","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":"Dr. Charles E. Carraher, Jr. Obituary","authors":"Shannon Gunter","doi":"10.1007/s10904-024-03309-8","DOIUrl":"10.1007/s10904-024-03309-8","url":null,"abstract":"","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"34 7","pages":"2830 - 2831"},"PeriodicalIF":3.9,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210404","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":"First-Principles Study of Structural, Elastic, Mechanical, Magnetic, Electronic and Thermoelectric Properties of Half Metallic Ga2NbX6 (X = Cl, Br) Variant Perovskites","authors":"Samiullah Khan, Zakirullah Khan, Malak Azmat Ali, Tahani A. Alrebdi, M. Musa Saad H.-E., Najeeb Ur Rahman","doi":"10.1007/s10904-024-03364-1","DOIUrl":"https://doi.org/10.1007/s10904-024-03364-1","url":null,"abstract":"<p>We present the study of half metallic variant perovskites Ga₂NbX₆ (X = Cl, Br) using the scheme of the density functional theory. Various features such as, structural, elastic, mechanical electronic, magnetic and thermoelectric properties were calculated through full-potential linearized augmented plane wave method in the computer simulation package of Wien2k. Both the perovskites were found to be stable from values of formation energy, tolerance factor and positive frequencies of phonons. In addition, the mechanical stability was confirmed from elastic constants. The mechanical properties confirmed ductile nature of both variant perovskites. The electronic properties showed that these compounds were metallic in spin up state and semiconductor in spin down state. The magnetic moments were calculated as 1 µ_B for both the compounds majorly associated with the Nb atom. The 100% spin polarizibility favors the use of Ga₂NbX₆ variant perovskites for spintronic based applications. Moreover, the calculated spin dependent thermoelectric properties favored both perovskites for the spin Seebeck effect.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"22 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210377","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":"Effect of Embedding WO3NPs on the Structural, Morphological, Optical, and Dielectric Properties of PVA-CMC-PEG Polymeric Matrix Towards Optoelectronic and Energy Storage Applications","authors":"Ihsan R. Ghanim, Nisreen R. Aldulaimi, Safa Ahmed Jabbar, Fouad Sh. Hashim, Karar Abdali, Ehssan Al-Bermany, Alaa Nihad Tuama","doi":"10.1007/s10904-024-03331-w","DOIUrl":"https://doi.org/10.1007/s10904-024-03331-w","url":null,"abstract":"<p>Pure and PVA-CMC-PEG films decorated with several low amounts of WO₃NPs doping were fabricated via the solution casting technique. The structural, morphological, optical, and dielectric properties of the as-prepared films were comprehensively investigated. FTIR analysis manifested that there was no change in the chemical structure of the polymer blend due to the decoration of WO₃NPs. FESEM images show that the control sample, F1, has a homogeneous texture, a smooth surface, and no cracks, and the infused WO₃NPs were finely distributed as grids and wrinkled-like shapes on the surface of the matrix. The optical results revealed an immense enhancement in the absorbance, from 33 to 98%. The allowed and forbidden indirect band gaps of the F1 sample (4.35 eV, 4.20 eV) dropped to (3.60 eV, 3.25 eV) in the F4 sample. The DC electrical conductivity of the nanocomposite films was notably increased from 1.93 × 10^− 8 Ω.cm^− 1 to 1.14 × 10^− 5 Ω.cm^− 1 with an increase in the amount of WO₃NPs at 90 °C. The DC results also indicated that all films have a single activation energy, whose values decreased from 2.2580 to 1.4007 eV. The effect of WO₃NPs on the AC conductivity and dielectric constants was studied, where the dielectric constant of the nanocomposite films was higher than that of the host matrix with a reduced dielectric loss. Ultimately, these films are promising candidates for optoelectronic and energy storage applications.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"9 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210160","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":"Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study","authors":"Maria Liaqat, Muhammad Javed, Aneela Ahmad, Junaid Yaqoob, Abrar Ul Hassan, Nasir A. Siddiqui, Muhammad Usman Khan","doi":"10.1007/s10904-024-03366-z","DOIUrl":"https://doi.org/10.1007/s10904-024-03366-z","url":null,"abstract":"&lt;p&gt;The semi-volatile chemicals phthalates are severely toxic and carcinogenic, causing adverse reproductive outcomes, allergy, asthma, diabetes II, obesity/overweight and dangerous effects on the hormonal system. These effects are unavoidable because of their wide applications in daily life personal care products, pharmaceutical products, cosmetics, paints, drugs, detergents, perfumes, and pesticides. For their detection, fullerene-like nanomaterials such as Ga&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; can be used because of their adaptable characteristics and wide range of applications in electronics, optoelectronics, energy, and sensing technologies. They are essential for upcoming technological developments due to their distinctive wide bandgap, great thermal and chemical stability, and adjustable electrical and optical characteristics. Therefore, the utilization of Ga&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; nanomaterial for phthalate detection and removal has not yet been thoroughly investigated. To fill this gap, the adsorption and the detection of short-branched phthalates including dimethyl phthalates, diethyl phthalates, methyl-ethyl phthalates, dipropyl phthalates and di-isobutyl phthalates (BP) have been explored through Ga&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; nanomaterial employing benchmark DFT and TD-DFT calculations at B3LYP-D3/6-31G(d,p) functional. The computed adsorption energy values demonstrate the Ga&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; nanomaterial’s exceptional adsorption response to each of the under-studied phthalates. The investigated molecule’s electronic characteristics include the hardness (~ 1.45 eV), energy gap (~ 2.90 eV), electrophilicity index(~ 6.70 eV), softness (~ 0.34 eV), electrical conductivity (~ 1.72 × 10&lt;sup&gt;9&lt;/sup&gt;), and recovery time (~ 2.17 × 10&lt;sup&gt;−11&lt;/sup&gt; s&lt;sup&gt;−1&lt;/sup&gt;) values ascertain an imperishable sensing response of the Ga&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; nanomaterial. According to the UV–Vis analysis, all the studied complexes have increased electrical conductivity, a reduced band gap, maximal absorbance red-shifted to longer wavelengths, and enhanced sensor reactivity. NCI analysis explored that the studied Ga&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; nanomaterial complexes indicated high-strength non-covalent interactions and correlated the information with the QTAIM results. Also, all the studied complexes indicate positive and higher Q&lt;sub&gt;NBO&lt;/sub&gt; values and the stronger transfer of charges from phthalates to the studied nanomaterial is associated with higher reactivity and maximum sensing response. The reaction mechanism was found to be spontaneous and strong, as indicated by the greater negative values of ∆&lt;sub&gt;f&lt;/sub&gt;H&lt;sup&gt;0&lt;/sup&gt; and ∆&lt;sub&gt;r&lt;/sub&gt;G&lt;sup&gt;0&lt;/sup&gt;, as determined by thermodynamic analysis. Thus, all of the research parameters have demonstrated that the Ga&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; nanomaterial is a highly effective and valuable sensor for the adsorption and identification of short-branched phthalates.&lt;/p&gt;&lt;h3 data-test=\"abstract-sub-hea","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"24 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210376","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":"Enhancement of Structural, Optical, and Electrical Properties of Hydroxypropyl Methylcellulose/Polyvinyl Alcohol Nanocomposites by Nickel Ferrite Nanoparticles for Optoelectronic Applications","authors":"H. M. Ragab, N. S. Diab, Ghadah Mohammad Aleid, Azzah M Alghamdi, L. A.M. Al-sagheer, M. O. Farea","doi":"10.1007/s10904-024-03337-4","DOIUrl":"https://doi.org/10.1007/s10904-024-03337-4","url":null,"abstract":"<p>This study investigates the potential of nickel ferrite nanoparticles (NiFe₂O₄ NPs) to improve the structural, optical, magnetic, and electrical properties of a blend of hydroxypropyl methylcellulose (HPMC) and polyvinyl alcohol (PVA) for energy storage applications. NiFe₂O₄ NPs were synthesized using a co-precipitation method and subsequently dispersed within the HPMC/PVA matrix via solution casting to create nanocomposite films. XRD analysis revealed a decrease in crystallinity within the HPMC/PVA blend upon the incorporation of NiFe₂O₄ NPs. FT-IR spectroscopy identified characteristic vibrational peaks that shifted in intensity with increasing NiFe₂O₄ concentration, suggesting interactions between the nanoparticles and the polymer matrix. UV-Vis measurements showed a rise in absorbance of the nanocomposites with increasing NiFe₂O₄ content. The bandgap energy (Eg) decreased with increasing nanofiller concentration. This trend was evident for both direct transitions, which decreased from 5.07 eV to 4.10 eV, and indirect transitions, which dropped from 4.57 eV to 3.44 eV. Impedance spectroscopy studies demonstrated a significant enhancement in AC electrical conductivity, dielectric loss, and dielectric constant of the nanocomposites with increasing NiFe₂O₄ content. There was a substantial increase in direct current conductivity (σdc) from 3.29 × 10^− 11 S/cm to 1.16 × 10^− 9 S/cm, accompanied by a decrease in the frequency exponent (s) from 0.82 to 0.52. Vibrating sample magnetometry (VSM) measurements confirmed the ferromagnetic nature of the nanocomposite films, with magnetic parameters exhibiting a strong dependence on the NiFe₂O₄ concentration. These findings suggest that the biodegradable HPMC/PVA-NiFe₂O₄ nanocomposites hold promise as advanced materials for optoelectronic devices and capacitive energy storage systems due to their combined structural, optical, magnetic, and electrical properties.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"18 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210158","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":"Single Crystal, Spectroscopic Measurement, Quantum Chemical Studies, and Antimicrobial Potency of a new Cadmium Compound as a Potential Candidate for Therapeutic Antibacterial drug Development","authors":"Jawher Makhlouf, Rawlings A. Timothy, Arto Valkonen, Hatem A. Abuelizz, Rashad Al-Salahi, Youness El Bakri, Wajda Smirani","doi":"10.1007/s10904-024-03345-4","DOIUrl":"https://doi.org/10.1007/s10904-024-03345-4","url":null,"abstract":"<p>In this study, we present the synthesis, characterization, and antibacterial properties of a cadmium complex using experimental methods, X-ray diffraction, density functional theory (DFT), and molecular docking techniques, aiming to bolster its effectiveness against bacterial infections. The synthesized compound crystallizes in the <i>P</i>2₁/<i>c</i> space group. The structure is made up of layers of Cd (II) bridged by terminally bound thiocyanate-N ligand and thiocyanate-S achieving distorted MN3S3 octahedral surroundings around the metal center. In addition of the study of the Ultra-Violet behavior reveals a high optical property. The calculated values of the Mos (HOMO-LUMO) and quantum descriptors parameters indicate the complex’s stability. Vibrational spectroscopy was carried out to confirm the stability and conformation of the structure. The UV-visible spectroscopy showed the optical transparencies of the titled compound added to the confirmation of the electronic transition. The thermal analysis was used to confirm the crystal thermal stability. The antibacterial properties were determined against some bacteria, the Cd complex was docked with two different proteins and compared with a conventional drug “tetracycline”. When the cadmium complex interacted with 6ehc, a binding affinity of -4.2 kcal/mol was observed, accompanied by the formation of four hydrogen bonds. It’s important to highlight that the newly developed Cd complex shows potential as a candidate for therapeutic antibacterial drug development.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"64 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210159","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}