Itunu C. Olanrewaju , Samantha R. Ponzo , Alanna K. Turner , Hassan E. Glover , Frank R. Fronczek , Thomas Junk
{"title":"Synthesis of 2,3-dihydrobenzo[b][1,4]oxatellurane derivatives from propargyl ethers","authors":"Itunu C. Olanrewaju , Samantha R. Ponzo , Alanna K. Turner , Hassan E. Glover , Frank R. Fronczek , Thomas Junk","doi":"10.1016/j.jorganchem.2025.123675","DOIUrl":"10.1016/j.jorganchem.2025.123675","url":null,"abstract":"<div><div>The reaction of substituted phenyl propargyl ethers with tellurium tetrachloride resulted in the formation of (<em>E</em>)-3‐(chloromethylene)-2,3-dihydrobenzo[<em>b</em>][1,4]oxatelluranes, which were isolated as crystalline 4,4-dibromo derivatives. The products represent the first reported bicyclic [1,4]benzoxatelluranes. Their formation indicates preferential <em>anti</em> addition of tellurium tetrachloride across the C<img>C triple bonds of the chosen propargyl ethers with <em>anti</em>-Markovnikov regioselectivity, contrasting earlier reports of preferential <em>syn</em> addition of tellurium tetrachloride to alkynes. This likely results from the intermediacy of tellurenium cations stabilized by intramolecular Te-O coordination. The resulting adducts underwent electrophilic cyclization under the conditions of their formation. X-ray analyses obtained for two product molecules showed substantial deviations from planarity for the heterocyclic part of these molecules. No Te-O secondary bonding interactions were observed, but Te-Br secondary bonding was present. (<em>E</em>)-3‐(Chloromethylene)‐6,7-dimethyl-2,3-dihydrobenzo[<em>b</em>][1,4]oxatellurane, prepared by reduction of its 4,4-dibromo derivative, presented as a thick oxidation prone oil. <sup>125</sup>Te NMR chemical shifts are compared to those of structurally similar compounds.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1035 ","pages":"Article 123675"},"PeriodicalIF":2.1,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874641","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}
Xianpeng Ao , Yanchao Xu , Jiahua Li , Bin Liu , Zhifeng Ma , Zelin Sun
{"title":"The impact of fluorine incorporation on the performance of ferrocene-based polymer/SWCNTs composites","authors":"Xianpeng Ao , Yanchao Xu , Jiahua Li , Bin Liu , Zhifeng Ma , Zelin Sun","doi":"10.1016/j.jorganchem.2025.123673","DOIUrl":"10.1016/j.jorganchem.2025.123673","url":null,"abstract":"<div><div>This study expands on our previous findings regarding the influence of conjugation and electron-withdrawing groups on the thermoelectric properties of composite materials. By retaining a ferrocene-based architecture and varying the conjugated groups, we further enhanced the diversity of ferrocenyl-based metallopolymers. Specifically, two new types of metallopolymers, <strong>Fc-Poly(a)</strong> and <strong>Fc-Poly(b)</strong>, have been reported in this work. By incorporating larger conjugated groups into the 4-(methylideneferrocene)-4<em>H</em>-cyclopenta[2,1-b:3,4-b']dithiophene backbone along with long alkyl chains, the metallopolymers exhibited promoted solubility. Combined measurements including thermoelectric tests, Raman spectra and theoretical calculations demonstrate that the introduction of fluorine atoms can enhance the thermoelectric performance, which endow the fluorine-containing <strong>Fc-Poly(b)</strong>/SWCNTs composite film a maximum power factor of 245.6 μW m⁻¹ K⁻².</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123673"},"PeriodicalIF":2.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856116","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}
Gurjaspreet Singh , Sudha Malik , Sofia Gupta , Mohit , Amarjit Kaur , Gurleen Singh , Jandeep Singh , Monu Joy
{"title":"Design, synthesis, and structural characterization of a novel Schiff base: Copper ion sensing and molecular docking studies for potent inhibition of nitric oxide synthase (iNOS)","authors":"Gurjaspreet Singh , Sudha Malik , Sofia Gupta , Mohit , Amarjit Kaur , Gurleen Singh , Jandeep Singh , Monu Joy","doi":"10.1016/j.jorganchem.2025.123661","DOIUrl":"10.1016/j.jorganchem.2025.123661","url":null,"abstract":"<div><div>A novel Schiff base compound, THSB, was synthesized and thoroughly characterized using <sup>1</sup>H and <sup>13</sup>C NMR, mass spectrometry, and single-crystal X-ray diffraction. Motivated by the well-documented chelating and biological properties of Schiff bases, the compound was evaluated for dual functionality. UV–Visible spectroscopic studies demonstrated its high selectivity and sensitivity towards Cu(II) ions, with a low detection limit of 6.28 × 10⁻⁹ M, showcasing its potential as an efficient colorimetric sensor. Furthermore, molecular docking studies revealed a strong binding affinity of THSB towards inducible nitric oxide synthase (iNOS), with a binding energy of –9.44 kcal/mol, suggesting its potential role in modulating nitric oxide levels relevant to cancer therapy. Hydrophobic interactions were found to play a key role in the compound's binding mechanism. These results highlight THSB as a promising bifunctional molecule for both metal ion detection and therapeutic applications</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123661"},"PeriodicalIF":2.1,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835380","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}
Chengshuo Gao , Meng Xu , Zhengji Liu , Juntong Ou , Weijie Feng , Yule Li , Qian Zhang , Ya-Ping Ou , Sheng Hua Liu
{"title":"Star-shaped trinuclear organometallic complexes with a benzo[1,2-b:3,4-b′:5,6-b′′]trithiophene triethynyl backbone: Syntheses, (spectro-)electrochemistry, and theoretical calculations","authors":"Chengshuo Gao , Meng Xu , Zhengji Liu , Juntong Ou , Weijie Feng , Yule Li , Qian Zhang , Ya-Ping Ou , Sheng Hua Liu","doi":"10.1016/j.jorganchem.2025.123668","DOIUrl":"10.1016/j.jorganchem.2025.123668","url":null,"abstract":"<div><div>The two star-shaped trimetal ethynyl complexes benzo[1,2-b:3,4-b':5,6-b'']trithiophene (BTT)][MCp*(dppe)<sub>2</sub>]<sub>3</sub> (<strong>3</strong>, M = Ru; <strong>4</strong>, M = Fe) are synthesized and characterized by NMR spectroscopy, elemental analysis and X-ray single crystal diffraction. The influence of different metals linked with identical bridge core on the electronic properties of <strong>3</strong> and <strong>4</strong> under various redox states are studied using electrochemical (cyclic and square wave voltammetry) and spectroelectrochemical (in situ UV-Vis-NIR and IR spectroscopy) methods and DFT calculations. Cyclic voltammetry experiments of <strong>3</strong> and <strong>4</strong> have evidenced weak electronic interaction among three terminal groups. Gradual oxidation processes of <strong>3</strong> and <strong>4</strong> characterized by IR and UV-Vis-NIR spectra changes feature small ν(C<img>C) shifts and also don't lead to the appearance of broad NIR absorptions, which implied that only weak communication exists in the mixed-valent forms. In addition, probing the electronic structure of neutral molecules <strong>3</strong> and <strong>4</strong> and corresponding singly-oxidized species by DFT calculations including spin density distributions confirmed effectively the dominant bridge-localized oxidation characteristics.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123668"},"PeriodicalIF":2.1,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835373","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}
Raed Muslim Mhaibes , Abdul Amir H. Kadhum , H.N.K. AL-Salman , Zaid H. Mahmoud , Mustafa Mudhafar , Qais R. Lahhob , Guang Shu
{"title":"Recent update on catalytic activity of N-heterocyclic carbene supported on graphene nanosheets: A mini review","authors":"Raed Muslim Mhaibes , Abdul Amir H. Kadhum , H.N.K. AL-Salman , Zaid H. Mahmoud , Mustafa Mudhafar , Qais R. Lahhob , Guang Shu","doi":"10.1016/j.jorganchem.2025.123660","DOIUrl":"10.1016/j.jorganchem.2025.123660","url":null,"abstract":"<div><div>This mini review examines the latest advancements (2013- up to 2024) in the catalytic properties of N-heterocyclic carbene (NHC) complexes that are supported on graphene nanosheets, emphasizing their importance in improving catalytic efficiency across a range of organic reactions. It explores various innovative strategies, such as the development of ferrocene-tethered NHC-copper complexes and pyrene-tagged NHC-palladacycle complexes, which exhibit exceptional effectiveness in processes like the Suzuki-Miyaura cross-coupling and the N-alkylation of anilines. Importantly, these hybrid materials demonstrate outstanding recyclability, with certain catalysts retaining high activity over numerous cycles, thereby addressing sustainability issues in catalysis. The interactions between NHC complexes and graphene, particularly through π-π stacking, are critical for stabilizing the catalysts and enhancing their performance. Furthermore, the review highlights how these approaches align with green chemistry principles, showcasing high carbon efficiency and minimal environmental impact. The findings indicate that NHC-supported catalysts not only propel advancements in catalysis but also aid in the creation of environmentally friendly synthetic methods. In summary, this mini review offers a thorough overview of the progress made in NHC-supported catalysts, highlighting their potential for practical applications in organic synthesis and their contribution to fostering sustainable practices within the chemical industry.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123660"},"PeriodicalIF":2.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830215","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}
Attalla F El-kott , Hiba A. Alarousi , Heba I. Ghamry , Mohammed A. AlShehri , Samiah A. Alhabardi , Fahad M. Aldosari , Bikash Karmakar
{"title":"Ultrasound assisted green synthesis of lignosulfonate-copper nanocomposite: Investigation of its application in the Ullmann type CN coupling reactions followed by study of anti-leukemia cancer effects","authors":"Attalla F El-kott , Hiba A. Alarousi , Heba I. Ghamry , Mohammed A. AlShehri , Samiah A. Alhabardi , Fahad M. Aldosari , Bikash Karmakar","doi":"10.1016/j.jorganchem.2025.123657","DOIUrl":"10.1016/j.jorganchem.2025.123657","url":null,"abstract":"<div><div>In recent times biogenic or bioinspired nanomaterials have tremendous impetus in different domains, particularly in chemical catalysis and medicinal therapeutics. In the current research, surface modified CuO nanoparticles were designed and green synthesized over sodium lignosulphate (NaLS) solution as stabilizing and reducing agent under ultrasonic conditions. The as prepared CuO@NaLS nanomaterial were physicochemically characterized over different methods including FE-SEM, EDX, elemental mapping, TEM, FT-IR and XRD. The material was subsequently used as nanocatalyst in the Ullmann type C<img>N coupling reactions while reacting aromatic amines like aniline and heterocyclic amine indole with diverse haloarenes in presence of triethyl amine as additive base. An array of N-aryl indoles and anilines were synthesized with a great productivity ranging between 90–96 % within 1–2 h using iodo and bromobenzenes. The material was successfully isolated and reused for 8 runs in succession without discernible deduction in reactivity. Subsequently, to further explore the biological applications of the synthesized material, its potential in anti-leukemia cancer therapy was investigated through an assay employing the standard THP-1 acute leukemia cell line. This assay aimed to evaluate the material's ability to inhibit the proliferation and survival of these cancerous cells. We used the MTT method to determine the cytotoxicity of CuO@NaLS and discovered that it increased as the material dose increased. However, in vivo study or animal experiments upon the material are still challenges, to be the future endeavor.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123657"},"PeriodicalIF":2.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835381","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":"Multicomponent synthesis of pyranopyrazoles using a MOF nanocatalyst (Cu(II)@UiO-66-AST) under green conditions","authors":"Leila Ghasempour, Sakineh Asghari","doi":"10.1016/j.jorganchem.2025.123659","DOIUrl":"10.1016/j.jorganchem.2025.123659","url":null,"abstract":"<div><div>A metal-organic framework (Cu(II)@UiO-66-AST) was used as an acidic nanocatalyst in the four-component reactions of hydrazine, aryl aldehydes, malononitrile, and acetylenic ester that led to pyranopyrazoles. The results clearly show that Cu@UiO-66-AST has a higher catalytic activity than UiO-66-NH<sub>2</sub> and Cu(OAc)<sub>2</sub>. It could be due to the increase of dispersibility of Cu<sup>2+</sup> by the formation of several stable complexes between Cu<sup>2+</sup> ions and functional groups of ligand Azosulfathiazole (OH, C<img>N, NH, and C-S) on the surface of the nanocatalyst. The advantages of this method include short reaction time (8 min), excellent yield (89–97 %), the use of a green solvent (EtOH), and the use of reusable nanocatalysts. It is noticeable, that the efficiency of Cu(II)@UiO-66-AST didn't show significant change after five consecutive cycles. Also, an evaluation of green metrics such as the E-factor (≤0.2), and atom economy (82.9–87.1 %), quantitatively prove the environmental friendliness of the method.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123659"},"PeriodicalIF":2.1,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844642","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":"Small molecule binding versus stabilization of coordinatively unsaturated ruthenium-pincer complex by N2/solvent","authors":"Kamla D. Netam, Balaji R. Jagirdar","doi":"10.1016/j.jorganchem.2025.123656","DOIUrl":"10.1016/j.jorganchem.2025.123656","url":null,"abstract":"<div><div>Coordinatively unsaturated, [RuH(N<sub>2</sub>/solv)(CO)(P<sup>Ph</sup>N<sup>Np</sup>P<sup>Ph</sup>)][BAr<sup>F</sup><sub>4</sub>] complex (<strong>2</strong>), which is stabilized by either a weakly bound N<sub>2</sub>/solvent molecule has been synthesized and characterized. Binding of N<sub>2</sub> ligand in the complex <strong>2</strong> was studied by Raman spectroscopy. The weakly coordinating N<sub>2</sub>/solv in complex <strong>2</strong> could be easily displaced by sigma donor ligands leading to the corresponding cationic complexes, [RuH(L)(CO)(P<sup>Ph</sup>N<sup>Np</sup>P<sup>Ph</sup>)][BAr<sup>F</sup><sub>4</sub>] (L = CH<sub>3</sub>CN (<strong>3</strong>), CO (<strong>4</strong>) and H<sub>3</sub>B<sup>.</sup>NMe<sub>3</sub> (<strong>5</strong>)). Further, upon reacting complex <strong>2</strong> with H<sub>2</sub> resulted in the formation of [RuH(<em>ƞ</em><sup>2</sup>-H<sub>2</sub>)(CO)(P<sup>Ph</sup>N<sup>Np</sup>P<sup>Ph</sup>)][BAr<sup>F</sup><sub>4</sub>] complex (<strong>6</strong>) in the temperature range of 243 K - 183 K. The intact nature of the H−H bond of H<sub>2</sub> ligand in complex <strong>6</strong> was established by variable-temperature (VT) <sup>1</sup>H spin-lattice relaxation time (<em>T</em><sub>1</sub>) measurements and <em>J</em>(H,D) coupling measurement of the HD isotopomer. Reaction of complex <strong>2</strong> with HSiRR’<sub>2</sub> (R = R’ =Et (<strong>7a</strong>), R = Ph, R’ = Me (<strong>7b</strong>)) resulted in the formation of the corresponding σ-silane complexes in the temperature range of 243 K - 183 K. Upon warming the reaction mixture above 243 K, the complex <strong>2</strong> and free silane were recovered showing that the binding of the Si−H bond is reversible. The interaction of the Si−H bond in HSiEt<sub>3</sub> and HSiMe<sub>2</sub>Ph with the metal center was established by VT multinuclear NMR spectroscopy. Furthermore, when complex <strong>2</strong> was reacted with methane at high pressures (6 bar - 12 bar), no interaction between the ruthenium and C−H bond of methane was noted.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1036 ","pages":"Article 123656"},"PeriodicalIF":2.1,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144105766","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":"Review of the synthesis of 9-oxo-9H-indeno[1,2-b]pyrazine and its transformation potential to other synthetic useful structures","authors":"Ghasem Marandi , Seyed Sajad Sajadikhah , Mahsa Najafi","doi":"10.1016/j.jorganchem.2025.123658","DOIUrl":"10.1016/j.jorganchem.2025.123658","url":null,"abstract":"<div><div>This mini-review describes selected works on the synthesis and utilization of the 9-oxo-9<em>H</em>-indeno[1,2-<em>b</em>]pyrazine core. These structures exhibit optical, electrochemical, organic photovoltaic, and photophysical activities, as well as biological properties. The review offers new insights into the potential of the 9-oxo-9<em>H</em>-indeno[1,2-<em>b</em>]pyrazine core, highlighting its ability to serve as a valuable framework for synthesizing a variety of complex organic structures with diverse applications.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123658"},"PeriodicalIF":2.1,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856072","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}
Said Kerraj , Ahmed Arif , Younes Rachdi , Abdelkhalk Aboulouard , Mohammed Salah , Mohammed El idrissi , Said Belaaouad
{"title":"Exploring the optoelectronic and photovoltaic properties of Ru-Arene complexes: DFT and TD-DFT insights into DSSC performance","authors":"Said Kerraj , Ahmed Arif , Younes Rachdi , Abdelkhalk Aboulouard , Mohammed Salah , Mohammed El idrissi , Said Belaaouad","doi":"10.1016/j.jorganchem.2025.123650","DOIUrl":"10.1016/j.jorganchem.2025.123650","url":null,"abstract":"<div><div>A series of seven half-sandwich organometallic Ru-arene complexes of the form <span><math><mrow><mrow><mo>[</mo><mrow><mrow><mo>(</mo><mrow><msup><mrow><mi>η</mi></mrow><mn>6</mn></msup><mo>−</mo><mi>p</mi><mo>−</mo><mtext>cymene</mtext></mrow><mo>)</mo></mrow><mtext>RuCl</mtext><mrow><mo>(</mo><msup><mrow><mtext>LL</mtext></mrow><mo>′</mo></msup><mo>)</mo></mrow></mrow><mo>]</mo></mrow><mi>P</mi><msubsup><mi>F</mi><mn>6</mn><mo>−</mo></msubsup></mrow></math></span> were generated and analyzed using the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) approaches in both the gas phase and acetonitrile solution. These complexes were characterized by N,S-chelating ligands containing donating (-CH<sub>3</sub>,-H, and –OH) and withdrawing (-Cl, -CF<sub>3</sub>, -COOH, and –NO<sub>2</sub>) groups, and the significance of these groups in determining the properties of the molecules was evaluated. The efficiency of dye-sensitized solar cell (DSSC) technology was also examined using various photovoltaic and optoelectronic indicators, including absorption spectra (λ<sub>max</sub>, E<sub>ex</sub>, OS), HOMO-LUMO gap, molecular orbital density, the efficiency of collecting light (LHE), electron injection's driving force (ΔG<sub>inj</sub>), and regeneration's free energy (ΔG<sub>reg</sub>). Our TD-DFT findings suggest that the dyes Ru3(-COOH) and Ru4(-NO<sub>2</sub>) exhibit the largest absorption maxima and the highest LHE in the gas phase, owing to the presence of the stronger electron-withdrawing groups (-COOH and –NO<sub>2</sub>). Furthermore, our observations indicate that stronger electron-withdrawing groups enhance the photovoltaic performance of DSSCs; decreased band gap, minimized electron recombination and quicker dye regeneration were identified as crucial factors in improving performance characteristics in the gas phase. However, in the acetonitrile phase, Ru7(-OH) demonstrated a significantly increased LHE, whereas Ru3(-COOH) experienced a notable decrease. Thus, we propose that Ru3(-COOH) and Ru4 (-NO<sub>2</sub>) are more effective in converting sunlight into electricity compared to the other complexes studied in the phase gas, while Ru7(-OH) and Ru4(-NO₂) exhibit superior performance in the acetonitrile phase. These findings provide significant insight into the molecular design of metal complex sensitizers used in DSSCs highlighting the crucial role of ligand electronic effects and solvent interactions in optimizing photovoltaic performance.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1034 ","pages":"Article 123650"},"PeriodicalIF":2.1,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830216","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}