Twelve new diorganotin(IV) complexes of the type R2SnL1-3 [where R = Me; Et; Bu; Ph, L1 = N’-1-(2-hydroxy-5-methoxyphenyl)ethylidene)-9H-xanthene-9-carbohydrazide; L2 = N’-(1-(2-hydroxyphenyl)ethylidene)-9H-xanthene-9-carbohydrazide; L3 = N’-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-9H-xanthene-9-carbohydrazide] were synthesized and structurally characterized using FT-IR, multinuclear (1H, 13C, 119Sn) NMR spectroscopy, SEM, HRMS, DFT(B3LYP/LanL2DZ) techniques. The in vitro anti-microbial activity was reviewed towards numerous microbes. Data indicated that complexes have more efficacy than ligands and among complexes, complexes 7, 15 and 10, 11 exhibited higher efficacies towards E. coli and C. albicans, respectively. Furthermore, crystal structure of complex 12 was figured out by the single crystal X ray analysis, which confirmed that carbohydrazide bonded with tin atom in a tridentate (ONO) manner. By using DFT, molecular geometry, HOMO-LUMO energy gap, infrared vibrational frequencies, dipole moment, HF energies, Mulliken charges, for the ligand 3 and complexes 12–15 were projected.
{"title":"Xanthene-9-carbohydrazide derived diorganotin(IV) complexes in persuit to treat bacterial and fungal infections: synthesis, characterization, single crystal X-RD, antimicrobial and DFT studies","authors":"Anju Ragshaniya , Sonika Asija , Yogesh Deswal , Neeraj Mohan Gupta , Puneet Sood , Pinki Barwa , Shikha Poonia","doi":"10.1016/j.ica.2025.122543","DOIUrl":"10.1016/j.ica.2025.122543","url":null,"abstract":"<div><div>Twelve new diorganotin(IV) complexes of the type R<sub>2</sub>SnL<sup>1-3</sup> [where R = Me; Et; Bu; Ph, L<sup>1</sup> = <em>N</em>’-1-(2-hydroxy-5-methoxyphenyl)ethylidene)-9<em>H</em>-xanthene-9-carbohydrazide; L<sup>2</sup> = <em>N</em>’-(1-(2-hydroxyphenyl)ethylidene)-9<em>H</em>-xanthene-9-carbohydrazide; L<sup>3</sup> = <em>N</em>’-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-9<em>H</em>-xanthene-9-carbohydrazide] were synthesized and structurally characterized using FT-IR, multinuclear (<sup>1</sup>H, <sup>13</sup>C, <sup>119</sup>Sn) NMR spectroscopy, SEM, HRMS, DFT(B3LYP/LanL2DZ) techniques. The <em>in vitro</em> anti-microbial activity was reviewed towards numerous microbes. Data indicated that complexes have more efficacy than ligands and among complexes, complexes <strong>7</strong>, <strong>15</strong> and <strong>10</strong>, <strong>11</strong> exhibited higher efficacies towards <em>E. coli</em> and <em>C. albicans</em>, respectively<em>.</em> Furthermore, crystal structure of complex <strong>12</strong> was figured out by the single crystal X ray analysis, which confirmed that carbohydrazide bonded with tin atom in a tridentate (ONO) manner. By using DFT, molecular geometry, HOMO-LUMO energy gap, infrared vibrational frequencies, dipole moment, HF energies, Mulliken charges, for the ligand <strong>3</strong> and complexes <strong>12</strong>–<strong>15</strong> were projected.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122543"},"PeriodicalIF":2.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347883","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}
Pub Date : 2025-01-17DOI: 10.1016/j.ica.2025.122554
Rafael A. Castro-Blanco , Armando Berlanga-Vázquez , Kitze Tzian , Marcos Flores-Alamo , Ivan Castillo
Base metal complexes were obtained with phenanthroline-functionalized calix[8]arenes as scaffolds in good yields. All complexes were characterized by spectroscopic and mass spectrometry techniques, and their electrochemical properties determined by cyclic voltammetry (CV). Electrocatalytic tests for CO2 and proton reduction reactions (CO2RR and HER, respectively) were carried out with all systems, with trifluoroethanol as proton source. The complex with general formulae [M(1,5-(2,9-dimethyl-1,10-phenanthro)-p-tert-butylcalix[8]arene)Cl2] (M = Co, Ni, Cu) presented a significant current increase around E = −2.2 to −2.5 V (relative to the ferricenium/ferrocene couple) under CO2 atmosphere, indicative of an electrocatalytic process; this was not the case for the Zn derivative. This behavior was compared to that of the analogous 2,9-dimethyl-1,10-phenanthroline derivatives, with the phenol-containing calix[8]arene complexes that feature –OH groups as intramolecular proton relays acting as more stable and efficient electrocatalysts for CO2RR.
{"title":"Electrocatalytic CO2 reduction with calix[8]arene/base metal platforms","authors":"Rafael A. Castro-Blanco , Armando Berlanga-Vázquez , Kitze Tzian , Marcos Flores-Alamo , Ivan Castillo","doi":"10.1016/j.ica.2025.122554","DOIUrl":"10.1016/j.ica.2025.122554","url":null,"abstract":"<div><div>Base metal complexes were obtained with phenanthroline-functionalized calix[8]arenes as scaffolds in good yields. All complexes were characterized by spectroscopic and mass spectrometry techniques, and their electrochemical properties determined by cyclic voltammetry (CV). Electrocatalytic tests for CO<sub>2</sub> and proton reduction reactions (CO<sub>2</sub>RR and HER, respectively) were carried out with all systems, with trifluoroethanol as proton source. The complex with general formulae [M(1,5-(2,9-dimethyl-1,10-phenanthro)-p-<em>tert</em>-butylcalix[8]arene)Cl<sub>2</sub>] (M = Co, Ni, Cu) presented a significant current increase around E = −2.2 to −2.5 V (relative to the ferricenium/ferrocene couple) under CO<sub>2</sub> atmosphere, indicative of an electrocatalytic process; this was not the case for the Zn derivative. This behavior was compared to that of the analogous 2,9-dimethyl-1,10-phenanthroline derivatives, with the phenol-containing calix[8]arene complexes that feature –OH groups as intramolecular proton relays acting as more stable and efficient electrocatalysts for CO<sub>2</sub>RR.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122554"},"PeriodicalIF":2.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347921","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}
Pub Date : 2025-01-15DOI: 10.1016/j.ica.2025.122549
Xueli Mu , Ziqi Chen , Yaxuan Xu , Kang Lv , Jian Zhang , Tao Liu
The molecular synthesis mechanism of α-aminophosphonates via Kabachnik–Fields reaction was investigated by performing density functional theory (DFT) calculations. The calculated results show that the reaction is completed via two mainly stages: Schiff base formation and dehydration. The first stage cannot benefit from the presence of the intruded water molecule, but can be considerably assisted by a deep eutectic solvent (DES). The calculated results show the ring-tension-controlled character of the reaction, where the reactivity depends on not only the own characteristic of DES, but also its ability as a H-shuttle that can mediating hydrogen proton via an eight-membered transition state. Calculated results verified the experimental finding that DES can promote the synthesis reaction of α-aminophosphonate from benzaldehyde, aniline, and diphenylphosphine oxide.
{"title":"Molecular synthesis mechanism of α-aminophosphonate using DES: Ring-tension-controlled reactivity","authors":"Xueli Mu , Ziqi Chen , Yaxuan Xu , Kang Lv , Jian Zhang , Tao Liu","doi":"10.1016/j.ica.2025.122549","DOIUrl":"10.1016/j.ica.2025.122549","url":null,"abstract":"<div><div>The molecular synthesis mechanism of α-aminophosphonates via Kabachnik–Fields reaction was investigated by performing density functional theory (DFT) calculations. The calculated results show that the reaction is completed via two mainly stages: Schiff base formation and dehydration. The first stage cannot benefit from the presence of the intruded water molecule, but can be considerably assisted by a deep eutectic solvent (DES). The calculated results show the ring-tension-controlled character of the reaction, where the reactivity depends on not only the own characteristic of DES, but also its ability as a H-shuttle that can mediating hydrogen proton via an eight-membered transition state. Calculated results verified the experimental finding that DES can promote the synthesis reaction of α-aminophosphonate from benzaldehyde, aniline, and diphenylphosphine oxide.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122549"},"PeriodicalIF":2.7,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347919","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}
Pub Date : 2025-01-15DOI: 10.1016/j.ica.2025.122550
S. Nakul , M.G. Krishnendu , Dineshchakravarthy Senthurpandi , Jomon Mathew , Naveen V. Kulkarni
A series of three phenoxide bridged dicopper(II) complexes with different set of co-ligands was prepared. All the three complexes were characterized by spectroscopic and analytical techniques, such as, IR, UV–Vis, EPR, CV, VSM and elemental analysis. All the complexes were examined for catecholase mimicking activity monitored by UV–Visible spectrophotometer at room temperature using 3,5-di-tert-butylcatechol as the substrate. Among the three, the complex C1, which contains a hydroxy bridge, was found to exhibit highest catecholase activity with a kcat value of 25.67 h−1. A mechanistic pathway for the oxidation reaction was explored and reaction parameters such as, kcat, Km, Vmax were calculated. On the other hand, the complex C1, was also found to efficiently catalyze the oxidation of 2-aminophenol with kcat = 65.5 h−1. Further, the reaction parameters of this reaction were also analyzed and attempts were made to understand the reaction mechanism.
{"title":"Synthesis, characterisation, and evaluation of catechol oxidase and phenoxazinone synthase activity of phenoxide bridged di-copper complexes","authors":"S. Nakul , M.G. Krishnendu , Dineshchakravarthy Senthurpandi , Jomon Mathew , Naveen V. Kulkarni","doi":"10.1016/j.ica.2025.122550","DOIUrl":"10.1016/j.ica.2025.122550","url":null,"abstract":"<div><div>A series of three phenoxide bridged dicopper(II) complexes with different set of co-ligands was prepared. All the three complexes were characterized by spectroscopic and analytical techniques, such as, IR, UV–Vis, EPR, CV, VSM and elemental analysis. All the complexes were examined for catecholase mimicking activity monitored by UV–Visible spectrophotometer at room temperature using 3,5-di-<em>tert</em>-butylcatechol as the substrate. Among the three, the complex <strong>C1</strong>, which contains a hydroxy bridge, was found to exhibit highest catecholase activity with a k<sub>cat</sub> value of 25.67 h<sup>−1</sup>. A mechanistic pathway for the oxidation reaction was explored and reaction parameters such as, k<sub>cat</sub>, K<sub>m</sub>, V<sub>max</sub> were calculated. On the other hand, the complex <strong>C1</strong>, was also found to efficiently catalyze the oxidation of 2-aminophenol with k<sub>cat</sub> = 65.5 h<sup>−1</sup>. Further, the reaction parameters of this reaction were also analyzed and attempts were made to understand the reaction mechanism.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122550"},"PeriodicalIF":2.7,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347885","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}
Pub Date : 2025-01-13DOI: 10.1016/j.ica.2025.122548
Michael J. Cherry , Audrey Picard-Lafond , Emmanuela Diaz , Jean-Michel Nunzi , Ribal Georges Sabat , Jennifer Scott , Olivier Lebel
The ability of small molecules to readily form long-lived amorphous glassy phases is desirable for a number of applications involving thin films. Our group has developed a family of triazine-based molecular glasses that have shown outstanding glass-forming ability with high to extreme resistance to crystallization, as well as the ability to be functionalized with various moieties, including both organic and inorganic chromophores and fluorophores. Our previous attempts to design and synthesize glass-forming ligands and their respective complexes with transition metals has led to a series of Salen ligands and complexes that showed the expected glass forming ability. Herein, a glass-forming phenanthroline ligand was designed and synthesized, along with a series of tris(diketonate) lanthanide complexes. The complexes all showed good glass formation with optical properties closely similar to that of their parent compounds, thereby allowing to incorporate these lanthanide complexes in amorphous thin films for optical applications.
{"title":"Glass forming mixed-ligand diketonate lanthanide complexes for amorphous thin film applications","authors":"Michael J. Cherry , Audrey Picard-Lafond , Emmanuela Diaz , Jean-Michel Nunzi , Ribal Georges Sabat , Jennifer Scott , Olivier Lebel","doi":"10.1016/j.ica.2025.122548","DOIUrl":"10.1016/j.ica.2025.122548","url":null,"abstract":"<div><div>The ability of small molecules to readily form long-lived amorphous glassy phases is desirable for a number of applications involving thin films. Our group has developed a family of triazine-based molecular glasses that have shown outstanding glass-forming ability with high to extreme resistance to crystallization, as well as the ability to be functionalized with various moieties, including both organic and inorganic chromophores and fluorophores. Our previous attempts to design and synthesize glass-forming ligands and their respective complexes with transition metals has led to a series of Salen ligands and complexes that showed the expected glass forming ability. Herein, a glass-forming phenanthroline ligand was designed and synthesized, along with a series of tris(diketonate) lanthanide complexes. The complexes all showed good glass formation with optical properties closely similar to that of their parent compounds, thereby allowing to incorporate these lanthanide complexes in amorphous thin films for optical applications.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122548"},"PeriodicalIF":2.7,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347206","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}
Pub Date : 2025-01-13DOI: 10.1016/j.ica.2024.122521
Guy Yardeni , Inna Popivker , Dan Meyerstein , Dalia Gitin , Eric Maimon , Tomer Zidki , Michael Khorosh , Haim Cohen , Philippe Moisy , Svetlana Pevzner , Israel Zilbermann
CeIV(DOTA) (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) was produced both radiolytically and electrochemically in the presence of halides and azide anions. Only fluoride, the hardest Lewis base studied, ligates to both [CeIII(DOTA)(H2O)]− and CeIV(DOTA), stabilizing the high oxidation state by two orders of magnitude versus [CeIV/III(DOTA)]0/− in its absence. The CeIV(DOTA) complexes are long-lived in the dark (decompose photochemically). The tetravalent complexes decompose mainly via kinetics which obeys a first order rate law. The first step is de-carboxylation of the DOTA ligand followed by the formation of CH2O. The kinetics of oxidation of [CeIII(DOTA)(H2O)]− by Cl2−, Br2− and N3 were studied. Cl2−, the strongest oxidizing agent studied, reacts mainly via H atom abstraction from the DOTA ligand. Br2− at both acidic and neutral pH oxidizes [CeIII(DOTA)(H2O)]− with rate constants of <3 × 106 M−1s−1, as measured by pulse radiolysis, via an inner sphere mechanism. N3 oxidizes [CeIII(DOTA)(H2O)]− to its tetravalent analogue as well, as proved by UV–vis data after steady-state radiolysis. The presence of F− increased the yield of the CeIV(DOTA) formed. The oxidation rate by N3 is probably lower than that measured for Br2−.
{"title":"Properties of aqueous CeIVDOTA prepared radiolytically and electrochemically in the presence of halide and azide anions","authors":"Guy Yardeni , Inna Popivker , Dan Meyerstein , Dalia Gitin , Eric Maimon , Tomer Zidki , Michael Khorosh , Haim Cohen , Philippe Moisy , Svetlana Pevzner , Israel Zilbermann","doi":"10.1016/j.ica.2024.122521","DOIUrl":"10.1016/j.ica.2024.122521","url":null,"abstract":"<div><div>Ce<sup>IV</sup>(DOTA) (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) was produced both radiolytically and electrochemically in the presence of halides and azide anions. Only fluoride, the hardest Lewis base studied, ligates to both [Ce<sup>III</sup>(DOTA)(H<sub>2</sub>O)]<sup>−</sup> and Ce<sup>IV</sup>(DOTA), stabilizing the high oxidation state by two orders of magnitude versus [Ce<sup>IV/III</sup>(DOTA)]<sup>0/−</sup> in its absence. The Ce<sup>IV</sup>(DOTA) complexes are long-lived in the dark (decompose photochemically). The tetravalent complexes decompose mainly via kinetics which obeys a first order rate law. The first step is de-carboxylation of the DOTA ligand followed by the formation of CH<sub>2</sub>O. The kinetics of oxidation of [Ce<sup>III</sup>(DOTA)(H<sub>2</sub>O)]<sup>−</sup> by Cl<sub>2</sub><sup><img>−</sup>, Br<sub>2</sub><sup><img>−</sup> and N<sub>3</sub><sup><img></sup> were studied. Cl<sub>2</sub><sup><img>−</sup>, the strongest oxidizing agent studied, reacts mainly via H atom abstraction from the DOTA ligand. Br<sub>2</sub><sup><img>−</sup> at both acidic and neutral pH oxidizes [Ce<sup>III</sup>(DOTA)(H<sub>2</sub>O)]<sup>−</sup> with rate constants of <3 × 10<sup>6</sup> M<sup>−1</sup>s<sup>−1</sup>, as measured by pulse radiolysis, via an inner sphere mechanism. N<sub>3</sub><sup><img></sup> oxidizes [Ce<sup>III</sup>(DOTA)(H<sub>2</sub>O)]<sup>−</sup> to its tetravalent analogue as well, as proved by UV–vis data after steady-state radiolysis. The presence of F<sup>−</sup> increased the yield of the Ce<sup>IV</sup>(DOTA) formed. The oxidation rate by N<sub>3</sub><sup><img></sup> is probably lower than that measured for Br<sub>2</sub><sup><img>−</sup>.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122521"},"PeriodicalIF":2.7,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347920","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}
Pub Date : 2025-01-13DOI: 10.1016/j.ica.2025.122547
Alsu R. Sharipova , Ekaterina E. Batueva , Aidar T. Gubaidullin , Olga A. Turanova , Liudmila I. Savostina , Elena N. Frolova , Ruslan B. Zaripov , Alexander N. Turanov
The synthesis, X-ray structure, and results of magnetic properties study of a new Fe(III) complex with tridentate NNO donors β-enaminone of the composition [FeL2]SbF6 (L = 1-phenyl-3-(quinolin-8-ylamino)prop-2-en-1-onato) are presented. In the complex molecule, Fe(III) is octahedrally coordinated by four nitrogen atoms and two oxygen atoms from two ligands in the donor environment of N4O2. The presence of a smooth spin transition in solid samples above 120 K has been demonstrated by the EPR method. The values of splitting of energy levels of the ground state obtained from the analysis of g-factor values of low-spin Fe(III) centers for vitrified solutions allowed to assume the presence of spin transition in the system above 160 K. Electron spectroscopy data confirmed this assumption by demonstrating a spin transition for the complex in solution at temperature range 288–333 К. Molecular docking of Helicobacter pylori urease (PDB ID: 1E9Z) and B-DNA (PDB ID: 1BNA) with Fe(III) complex yielded minimum binding affinity of −9.1 kcal/mol and −8.1 kcal/mol, respectively.
{"title":"A new Fe(III) complex of quinoline-substituted β-enaminone: Magnetic properties in solutions and molecular docking","authors":"Alsu R. Sharipova , Ekaterina E. Batueva , Aidar T. Gubaidullin , Olga A. Turanova , Liudmila I. Savostina , Elena N. Frolova , Ruslan B. Zaripov , Alexander N. Turanov","doi":"10.1016/j.ica.2025.122547","DOIUrl":"10.1016/j.ica.2025.122547","url":null,"abstract":"<div><div>The synthesis, X-ray structure, and results of magnetic properties study of a new Fe(III) complex with tridentate NNO donors β-enaminone of the composition [FeL<sub>2</sub>]SbF<sub>6</sub> (L = 1-phenyl-3-(quinolin-8-ylamino)prop-2-en-1-onato) are presented. In the complex molecule, Fe(III) is octahedrally coordinated by four nitrogen atoms and two oxygen atoms from two ligands in the donor environment of N4O2. The presence of a smooth spin transition in solid samples above 120 K has been demonstrated by the EPR method. The values of splitting of energy levels of the ground state obtained from the analysis of <em>g</em>-factor values of low-spin Fe(III) centers for vitrified solutions allowed to assume the presence of spin transition in the system above 160 K. Electron spectroscopy data confirmed this assumption by demonstrating a spin transition for the complex in solution at temperature range 288–333 К. Molecular docking of <em>Helicobacter pylori</em> urease (PDB<!--> <!-->ID: 1E9Z) and B-DNA (PDB<!--> <!-->ID:<!--> <!-->1BNA) with Fe(III) complex yielded minimum binding affinity of −9.1 kcal/mol and −8.1 kcal/mol, respectively.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122547"},"PeriodicalIF":2.7,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347879","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}
Pub Date : 2025-01-13DOI: 10.1016/j.ica.2025.122546
Ruiwen Zhou , Jie Gao , Yuwei Li , Khadija Raziq , Afrasiyab , Lanmei Chen , Dongdong Sun
The occurrence of infections in the organism caused by bacterial infestation leading to death is very common in clinical practice, and the need for antibiotic alternatives is now even greater due to the development of antibiotic resistance. Hence, there is an imperative requirement to devise novel antimicrobial agents to address the prevailing circumstances. In this study, an aromatic ruthenium complex RuCl (η6-C10H14) (TolBig) (Ru(II)-1) was synthesized and its potential antibacterial activity against Staphylococcus aureus (S. aureus)in mice was investigated. Results showed that the minimum inhibitory concentration (MIC) value of Ru(II)-1 against S. aureus was only 6.95 μM, which shows the best antimicrobial activity in vitro. The inhibition rate of bacterial biofilm by the complex can reach more than 84 %. And this complex demonstrated greater inhibitory potency against S. aureus, possibly linked to bacterial ROS outbreaks and biofilm damage. Transcriptomic analysis revealed that this repressive mechanism was significantly related to the agr gene family and the ica gene family, and correlated with biofilm formation and community sensing. Besides, Ru(II)-1 was found to inhibit biofilm synthesis in a ros-dependent manner by in vitro modeling experiments and to achieve a reduction in the level of inflammation through the recruitment of more M2 macrophages. Poultry blood test results also indicate that Ru(II)-1 may have the effect of enhancing the body’s immunity. Furthermore, Ru(II)-1 exhibited remarkable therapeutic effects in the treatment of cutaneous diseases and septicemia induced by S. aureus in mice.
{"title":"An aromatic ruthenium complex with high antimicrobial efficiency by disrupting biofilms and recruiting M2 macrophages","authors":"Ruiwen Zhou , Jie Gao , Yuwei Li , Khadija Raziq , Afrasiyab , Lanmei Chen , Dongdong Sun","doi":"10.1016/j.ica.2025.122546","DOIUrl":"10.1016/j.ica.2025.122546","url":null,"abstract":"<div><div>The occurrence of infections in the organism caused by bacterial infestation leading to death is very common in clinical practice, and the need for antibiotic alternatives is now even greater due to the development of antibiotic resistance. Hence, there is an imperative requirement to devise novel antimicrobial agents to address the prevailing circumstances. In this study, an aromatic ruthenium complex RuCl (η<sup>6</sup>-C<sub>10</sub>H<sub>14</sub>) (TolBig) (<strong>Ru(II)-1</strong>) was synthesized and its potential antibacterial activity against Staphylococcus aureus (<em>S. aureus</em>)in mice was investigated. Results showed that the minimum inhibitory concentration (MIC) value of <strong>Ru(II)-1</strong> against <em>S. aureus</em> was only 6.95 μM, which shows the best antimicrobial activity in vitro. The inhibition rate of bacterial biofilm by the complex can reach more than 84 %. And this complex demonstrated greater inhibitory potency against <em>S. aureus</em>, possibly linked to bacterial ROS outbreaks and biofilm damage. Transcriptomic analysis revealed that this repressive mechanism was significantly related to the agr gene family and the ica gene family, and correlated with biofilm formation and community sensing. Besides, <strong>Ru(II)-1</strong> was found to inhibit biofilm synthesis in a ros-dependent manner by in vitro modeling experiments and to achieve a reduction in the level of inflammation through the recruitment of more M2 macrophages. Poultry blood test results also indicate that <strong>Ru(II)-1</strong> may have the effect of enhancing the body’s immunity. Furthermore, <strong>Ru(II)-1</strong> exhibited remarkable therapeutic effects in the treatment of cutaneous diseases and septicemia induced by <em>S. aureus</em> in mice.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122546"},"PeriodicalIF":2.7,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347884","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}
Pub Date : 2025-01-12DOI: 10.1016/j.ica.2025.122544
Meng-Xia Ma , Ting-Hong Huang , Jie Zhao
Two new neutral copper(I) complexes, [Cu(DPEphos)(PyPhen)] (1) and [Cu (Xantphos)(PyPhen)] (2) (DPEphos = bis(2-diphenylphosphinophenyl)ether; Xantphos = 9,9-dimethyl-bis(diphenylphosphino)xanthenes; PyPhen = 2-(6-methylpyridin-2-yl)-1H-phenanthro[9, 10-d]imidazole), have been synthesized and characterized by IR, 1H NMR, 31P NMR, XRD, SEM and X-ray crystal structure analysis. The structural analysis shows that complex 1 contains two same [Cu(DPEphos)(PyPhen)] units, and each Cu atom in 1 and 2 includes a distorted-tetrahedral [Cu(NN)(PP)] moiety, while the weak CH⋯π, π⋯π interactions and CH⋯N hydrogen are observed in packing structures. DFT calculations indicate that the component of the HOMOs in [Cu(DPEphos)(PyPhen)] and [Cu(Xantphos)(PyPhen)] is mainly consisted of copper d–orbital and PyPhen at C5H5N, C6H5NO2 and CH3OH and CH2Cl2 models and solvent-free, whereas LUMOs are mostly contributed by phosphine ligands or PyPhen with different solvation model, and the HOMO and LUMO energies, HOMO → LUMO energy gap, Mülliken atomic charges, dipole moments are a minimal change at C5H5N, C6H5NO2 and CH3OH and CH2Cl2 models. Moreover, the maximum emission peaks are 528 nm for 1 and 512 nm for 2, while the maximum emission decay time and quantum yields in 1 and 2 are up to 22 μs and 3.79 %, respectively.
{"title":"Synthesis, structures, DFT studies and luminescent properties of neutral mononuclear Cu(I) complexes containing imidazole-based ligands with CH⋯π and π⋯π interactions","authors":"Meng-Xia Ma , Ting-Hong Huang , Jie Zhao","doi":"10.1016/j.ica.2025.122544","DOIUrl":"10.1016/j.ica.2025.122544","url":null,"abstract":"<div><div>Two new neutral copper(I) complexes, [Cu(DPEphos)(PyPhen)] <strong>(1)</strong> and [Cu (Xantphos)(PyPhen)] <strong>(2)</strong> (DPEphos = bis(2-diphenylphosphinophenyl)ether; Xantphos = 9,9-dimethyl-bis(diphenylphosphino)xanthenes; PyPhen = 2-(6-methylpyridin-2-yl)-1H-phenanthro[9, 10-<em>d</em>]imidazole), have been synthesized and characterized by IR, <sup>1</sup>H NMR, <sup>31</sup>P NMR, XRD, SEM and X-ray crystal structure analysis. The structural analysis shows that complex <strong>1</strong> contains two same [Cu(DPEphos)(PyPhen)] units, and each Cu atom in <strong>1</strong> and <strong>2</strong> includes a distorted-tetrahedral [Cu(NN)(PP)] moiety, while the weak C<img>H⋯π, π⋯π interactions and C<img>H⋯N hydrogen are observed in packing structures. DFT calculations indicate that the component of the HOMOs in [Cu(DPEphos)(PyPhen)] and [Cu(Xantphos)(PyPhen)] is mainly consisted of copper d–orbital and PyPhen at C<sub>5</sub>H<sub>5</sub>N, C<sub>6</sub>H<sub>5</sub>NO<sub>2</sub> and CH<sub>3</sub>OH and CH<sub>2</sub>Cl<sub>2</sub> models and solvent-free, whereas LUMOs are mostly contributed by phosphine ligands or PyPhen with different solvation model, and the HOMO and LUMO energies, HOMO → LUMO energy gap, Mülliken atomic charges, dipole moments are a minimal change at C<sub>5</sub>H<sub>5</sub>N, C<sub>6</sub>H<sub>5</sub>NO<sub>2</sub> and CH<sub>3</sub>OH and CH<sub>2</sub>Cl<sub>2</sub> models. Moreover, the maximum emission peaks are 528 nm for <strong>1</strong> and 512 nm for <strong>2</strong>, while the maximum emission decay time and quantum yields in <strong>1</strong> and <strong>2</strong> are up to 22 μs and 3.79 %, respectively.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122544"},"PeriodicalIF":2.7,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347390","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}
The facile condensation of a diamine and a salicylaldehyde derivative in a 1:2 M ratio produces H2salen-type Schiff base ligands. They may be used as a N,O donor ligand to coordinate Mn(III) producing Mn-Salen building blocks, which may be connected to one another with the help of different bridging co-ligands. This review focuses light on the synthesis of different carboxylate bridged di and polynuclear manganese(III)-salen complexes. The structures based on XRD analysis, interesting properties, and different applications of these complexes are also discussed. We have also indicated the less explored applications of these complexes in short.
{"title":"A comprehensive overview of the synthesis, structure, and application of carboxylate bridged di and polynuclear manganese(III)-salen complexes","authors":"Mridul Karmakar, Sayani Koley, Shouvik Chattopadhyay","doi":"10.1016/j.ica.2025.122541","DOIUrl":"10.1016/j.ica.2025.122541","url":null,"abstract":"<div><div>The facile condensation of a diamine and a salicylaldehyde derivative in a 1:2 M ratio produces H<sub>2</sub>salen-type Schiff base ligands. They may be used as a N,O donor ligand to coordinate Mn(III) producing Mn-Salen building blocks, which may be connected to one another with the help of different bridging co-ligands. This review focuses light on the synthesis of different carboxylate bridged di and polynuclear manganese(III)-salen complexes. The structures based on XRD analysis, interesting properties, and different applications of these complexes are also discussed. We have also indicated the less explored applications of these complexes in short.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"578 ","pages":"Article 122541"},"PeriodicalIF":2.7,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143347474","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}
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