Reaction Kinetics, Mechanisms and Catalysis最新文献

{"title":"Catalytic pyrolysis of sugarcane leaves with montmorillonite clay: unraveling kinetics and reaction mechanisms","authors":"Mohit Kumar,&nbsp;Himanshu Sharma","doi":"10.1007/s11144-025-02860-w","DOIUrl":"10.1007/s11144-025-02860-w","url":null,"abstract":"<div><p>This study investigates the influence of catalytic clay material on the pyrolysis of sugarcane leaves using TGA. Pyrolysis was performed from 35 to 800 °C at the rates of 10, 15, and 20 °C/min. Biomass samples were mixed with 10 and 50% clay with biomass samples. TGA-DTG analysis showed that the catalyst significantly affected biomass decomposition rates. However, variations in clay content had a minimal impact. Kinetic parameters were determined with and without catalysts in different proportions. Various iso-conversional techniques, which are model-free, were used, including FWO, Starink, DAEM, and Vyazovkin AIC methods. The presence of MMT clay reduced the energy of activation from 171.15 to 166.57 kJ/mol, highlighting its catalytic efficiency. The reaction mechanism has been discussed using the master plot procedure. The incorporation of MMT clay facilitated enhanced thermal stability and optimized biomass conversion, making it a promising approach for biofuel production. The findings contribute valuable insights into the role of clay-based catalysts in improving pyrolysis kinetics and thermal decomposition pathways, offering potential for industrial-scale bioenergy applications.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2039 - 2061"},"PeriodicalIF":1.7,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational model of the formation of novel nitronorbornene analogs via Diels–Alder process","authors":"Aleksandra Karaś,&nbsp;Agnieszka Łapczuk","doi":"10.1007/s11144-025-02869-1","DOIUrl":"10.1007/s11144-025-02869-1","url":null,"abstract":"<div><p>In this study, we employed Density Functional Theory (DFT) to analyze the Diels–Alder reaction between isomeric methylcyclopentadienes and (2E)-3-phenyl-2-nitroprop-2-enenitrile. Our computational approach focused on evaluating thermodynamic and kinetic parameters to elucidate the reaction mechanisms. The findings indicate that pathways leading to products with an endo-oriented nitro group proceed via a two-step mechanism involving a heterocyclic intermediate. Conversely, exo-oriented nitro group products are formed through a one-step, albeit asynchronous, mechanism. These insights contribute to a deeper understanding of the mechanistic pathways in Diels–Alder reactions, offering valuable information for optimizing industrial processes and designing novel synthetic routes.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2671 - 2689"},"PeriodicalIF":1.7,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11144-025-02869-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Kinetic study of removal of reactive violet and bemacid yellow from aqueous solution by adsorption onto activated carbon derived from human hair","authors":"Imane Lansari,&nbsp;Khadidja Tizaoui,&nbsp;Belkacem Benguella,&nbsp;Fatima Zohra Bensaid,&nbsp;Anfal Chekroun,&nbsp;Natalia Kruchinina,&nbsp;Alexey Nistratov","doi":"10.1007/s11144-025-02864-6","DOIUrl":"10.1007/s11144-025-02864-6","url":null,"abstract":"<div><p>Activated carbon derived from human hair utilizing a specific activation reagent (K₂CO₃) was tested for its ability to adsorb the textile dyes reactive violet and bemacid yellow. The study explored the influence of contact time, initial adsorbate concentration, and pH. In addition to adsorption experiments, the activated carbon was characterized by Fourier-transform infrared spectroscopy (FTIR) to identify its surface functional groups, and its adsorption quality and performance were thoroughly evaluated. The results showed that this activated carbon is a promising material for removing both textile dyes from solution. Adsorption equilibrium was achieved after 1 h, with capacities of 45.31% for reactive violet and 65.87% for bemacid yellow. The adsorption capacity increased with initial dye concentration, and the process was most efficient at pH 6 for both dyes on the activated carbon.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2597 - 2611"},"PeriodicalIF":1.7,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of the oxidative treatment of nanoglobular carbon on the activity and selectivity of the Pd/C hydrogenation catalyst","authors":"V. A. Shkrumeliak,&nbsp;R. M. Mironenko,&nbsp;E. R. Saybulina,&nbsp;A. B. Arbuzov,&nbsp;O. V. Gorbunova,&nbsp;M. V. Trenikhin,&nbsp;T. I. Gulyaeva,&nbsp;I. V. Muromtsev","doi":"10.1007/s11144-025-02862-8","DOIUrl":"10.1007/s11144-025-02862-8","url":null,"abstract":"<div><p>It was found that the composition of the surface functional groups of the nanoglobular carbon (NGC) can be effectively altered by treatment with nitric acid solutions (concentration of 10 – 50 wt%). Such treatment has been shown to increase the concentration of acidic functional groups (carboxyl and phenol groups) on the NGC surface, without significantly affecting the structure and morphology of the material. During the preparation of Pd/NGC catalysts, the alterations in the surface functionality of NGC, induced by its oxidative treatment, resulted in an increase in the dispersion of the formed palladium nanoparticles, without affecting the reduction behavior of the supported palladium precursor. It was found that the oxidative treatment of the NGC support affects the performance of the obtained Pd/NGC catalysts in the aqueous-phase hydrogenation of furfural under hydrothermal conditions (150 °C, 3.0 MPa). Firstly, this oxidative pre-treatment allows for an almost twofold increase in the catalyst activity (in terms of furfural conversion in 1 h), which occurs only up to a certain limit, since a further increase in the concentration of nitric acid has no significant effect on the furfural conversion. Secondly, it was found that by varying the conditions of oxidative pre-treatment of NGC it is possible to regulate the directions of furfural conversion, thereby increasing or decreasing the selectivity to the products of competitive reaction pathways, primarily cyclopentanone and 4-oxopentanal.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2225 - 2246"},"PeriodicalIF":1.7,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Liquid phase flow synthesis of butane-1,4-diol over palladium immobilized on the polymeric resin","authors":"Rahma Abid,&nbsp;Sara Moczulska,&nbsp;Bartosz Zawadzki,&nbsp;Mirosław Krawczyk,&nbsp;Dmytro Lisovytskiy,&nbsp;Grzegorz Słowik,&nbsp;Anna Śrębowata","doi":"10.1007/s11144-025-02863-7","DOIUrl":"10.1007/s11144-025-02863-7","url":null,"abstract":"<div><p>Butane-1,4-diol (BAD) production is estimated to be several million tons per year, and the demand is constantly increasing. On an industrial scale, BAD is produced by the catalytic hydrogenation of 2-butyne-1,4-diol (BYD) at a temperature of (403–433 K) and a pressure range of 1.5 × 10⁷–3 × 10⁷ Pa. However, the reaction at these conditions produces a mixture of difficult products to separate. Therefore, there is still a need to develop an alternative catalyst that is active at mild conditions. Herein, we have revealed the catalytic performance of Pd nanoparticles immobilized on polymeric resin with terminal <b>-</b>NH₂ functional groups in the liquid phase flow butane-1,4-diol synthesis under 3 × 10⁵ Pa and 318 K. 2.16 wt% Pd/Polym with an average NP size of 3 nm leads to the formation of 100% butane-1,4-diol while keeping 100% 2-butyne-1,4-diol conversion at mild conditions, exceeding most of the reported results of butane-1,4-diol synthesis.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2247 - 2259"},"PeriodicalIF":1.7,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11144-025-02863-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Kinetics and mechanism of copper sulfide/graphdiyne nanozyme with enhanced peroxidase-like activity for efficient dye degradation","authors":"Fuguo Ge,&nbsp;Yujian Sun,&nbsp;Haoxin Li,&nbsp;Luyao Ren,&nbsp;Hailian Xiao,&nbsp;Yun Liu,&nbsp;Qiang Bai,&nbsp;Ning Sui,&nbsp;Lina Wang","doi":"10.1007/s11144-025-02856-6","DOIUrl":"10.1007/s11144-025-02856-6","url":null,"abstract":"<div><p>In this work, a hollow cubic CuS was synthesized via the etching of Cu₂O, followed by the in-situ growth of graphdiyne (GDY) on its surface to yield a CuS/GDY composite nanozyme. The synergistic interaction between CuS and GDY endowed the nanozyme with pronounced peroxidase-like activity, facilitating the oxidation of substrates such as TMB, OPD, and ABTS in the presence of H₂O₂. Kinetic studies indicated a higher affinity of CuS/GDY for TMB compared to horseradish peroxidase (HRP), with a lower K_m value for TMB. Radical scavenging experiments identified hydroxyl radicals (·OH) and singlet oxygen (¹O₂) as the primary reactive oxygen species (ROS) responsible for the catalytic oxidation. CuS/GDY also exhibited exceptional catalytic degradation of Rhodamine B (Rh B), achieving a degradation rate of 90.5% within 40 min. Moreover, the composite exhibited excellent stability and recyclability in complex aqueous environments, the catalyst's reusability was confirmed with over 70% efficiency after multiple cycles, demonstrating its potential as a novel, continuous approach for efficient wastewater treatment and environmental remediation.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"1993 - 2008"},"PeriodicalIF":1.7,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational investigation of the cycloaddition reaction mechanism of 2,4,6-trimethyl-3,5-dichlorobenzonitrile N-oxide with arylacetylenes: insights from density functional theory and molecular docking","authors":"Raad Nasrullah Salih,&nbsp;Haydar Mohammad-Salim,&nbsp;Muheb Algso","doi":"10.1007/s11144-025-02857-5","DOIUrl":"10.1007/s11144-025-02857-5","url":null,"abstract":"<div><p>This study investigates the mechanistic pathways of the [3+2] cycloaddition (32CA) reaction between 2,4,6-trimethyl-3,5-dichlorobenzonitrile N-oxide <b>1</b> and arylacetylenes <b>2</b> (<b>2a</b>, <b>2b</b>, <b>2c</b>, and <b>2d</b>) using Molecular Electron Density Theory (MEDT). However, Density Functional Theory (DFT) calculations at the B3LYP/6-311++G(d,p) level were employed to analyze the electron density distribution and reaction energetics. Parr functions were employed to identify the most electrophilic and nucleophilic centers, providing insights into regioselectivity and reactivity trends. The Global Electron Density Transfer (GEDT) values confirm the polar nature of the reaction, indicating a forward electron density flux (FEDF) mechanism. Bonding Evolution Theory (BET) was applied along the Intrinsic Reaction Coordinate (IRC) to analyze electronic structure transformations, revealing a non-concerted, asynchronous bond formation pathway. However, Potential energy surface (PES) analysis, electron localization function (ELF) topology, and the quantum theory of atoms in molecules (QTAIM) methodologies were used to determine the electronic structure and bonding progression. The research investigates molecular docking interactions between the produced isoxazolidine derivatives and the KRAS G12C protein (PDB ID: 6OIM) to evaluate their potential for targeted cancer treatment. Furthermore, ADMET analysis was performed to assess drug-likeness and pharmacokinetic characteristics. The results elucidate the regioselectivity of [3+2] cycloaddition (32CA) reactions and their significance for rational drug design.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2691 - 2717"},"PeriodicalIF":1.7,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145143559","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optical and dielectric properties of NiFe2O4 prepared by co-precipitation: correlation with photocatalytic performance for Rhodamine B degradation under visible light","authors":"K. Derkaoui,&nbsp;I. Belkhettab,&nbsp;I. Bencherifa,&nbsp;A. Elfiad,&nbsp;Y. Mebdoua,&nbsp;K. Boukhouidem,&nbsp;S. Benredouane,&nbsp;S. Naama,&nbsp;T. Hadjersi,&nbsp;M. Kechouane","doi":"10.1007/s11144-025-02861-9","DOIUrl":"10.1007/s11144-025-02861-9","url":null,"abstract":"<div><p>Nickel ferrite (NiFe₂O₄) was synthesized via the co-precipitation method and thoroughly characterized to investigate its structural, optical, and dielectric properties for photocatalytic and optoelectronic applications. X-ray diffraction confirmed a highly crystalline spinel structure, while SEM and EDX analyses revealed a porous morphology that enhances surface-active sites. XPS analysis verified the oxidation states of Ni²⁺ and Fe³⁺, which are crucial for charge transfer and catalytic activity. Diffuse reflectance spectroscopy determined a direct bandgap of 1.78 eV, with a strong extinction coefficient (k) in the visible range and a high refractive index (n) peaking at 7 around 550 nm. These properties indicate robust light absorption, efficient photon trapping, and enhanced optical path length, all of which are beneficial for photocatalytic applications. The dielectric analysis showed a high real dielectric constant (ε_r) exceeding 50 at low photon energies, suggesting strong polarization capacity, while the imaginary dielectric constant (ε_i) peaked around 2.5 eV, confirming significant energy absorption and storage potential. Optical and electrical conductivity studies further demonstrated the material’s ability to transport charge efficiently, reducing recombination losses and improving photocatalytic performance. The dissipation factor (tan δ) indicated minimal energy loss, while the relaxation time (τ) analysis showed prolonged carrier lifetimes, ensuring sustained charge separation and enhanced catalytic efficiency. The photocatalytic activity of NiFe₂O₄ was evaluated through the degradation of Rhodamine B under visible light, achieving a significant degradation efficiency with a rate constant of 0.00934 min⁻¹, markedly higher than that of photolysis alone. Scavenger tests revealed that photogenerated holes and electrons are the dominant active species, driving the degradation process through efficient redox reactions, while reusability studies confirmed the material's stability over multiple cycles. These findings establish NiFe₂O₄ as a highly efficient material for photocatalysis and optoelectronics, with strong light-matter interactions, high charge mobility, and stable dielectric properties. Its ability to harness visible light effectively, sustain charge separation, and minimize energy loss makes it an excellent candidate for environmental remediation and energy conversion applications.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2387 - 2405"},"PeriodicalIF":1.7,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145143676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Montmorillonite—environmentally friendly catalyst for esterification of carvacrol with acetic anhydride","authors":"Martin Zapletal,&nbsp;Eliška Vyskočilová,&nbsp;Eva Vrbková","doi":"10.1007/s11144-025-02859-3","DOIUrl":"10.1007/s11144-025-02859-3","url":null,"abstract":"<div><p>Carvacryl acetate (5-isopropyl-2-methylphenyl acetate) is a monoterpenoid ester, which is characterized by similar or even higher pharmacological properties as its precursor—carvacrol, including anti-inflammatory, antibacterial, antinociceptive activity. Traditional synthesis of carvacryl acetate is the reaction of carvacrol with acetyl chloride or acetic anhydride using homogeneous basic catalyst. Such homogeneous reaction arrangement suffers from the necessity of ester isolation from homogeneous catalyst together with formation of a significant amount of chlorinated waste (in case of acetyl chloride use). In our work we present solvent—free synthesis of carvacryl acetate with acetic anhydride using a cheap, eco-friendly and available heterogeneous catalyst—montmorillonite K10, which was used as commercially available or in acid treated (nitric or sulfuric acid) form. Prepared acid treated montmorillonites were thoroughly characterized (XRD, XRF, nitrogen physisorption, static laser light scattering, FTIR) and its acidity was studied using temperature programmed desorption of pyridine and DR–UV–Vis spectroscopy. In the case of using montmorillonite treated with sulfuric or nitric acid as catalyst total conversion of carvacrol after 10–15 min of reaction at room temperature was observed (100% selectivity to the desired ester). Reaction kinetic parameters were evaluated using ERA3.0 software package.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2025 - 2037"},"PeriodicalIF":1.7,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11144-025-02859-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145143780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The reactivity of Pd(II) complexes with C^N^N cyclometalated polypyridylphenyl ligands: crystal structures, kinetics and computational studies","authors":"Daniel O. Onunga,&nbsp;Deogratius Jaganyi,&nbsp;Allen Mambanda","doi":"10.1007/s11144-025-02851-x","DOIUrl":"10.1007/s11144-025-02851-x","url":null,"abstract":"<div><p>The rate and mechanism of substitution of the labile chloride ligand from cyclometalated Pd(II) complexes coordinated to C^N^N polypyridylphenyl ligands <b>(PdL</b>^<b>1</b><b>–PdL</b>^<b>4</b><b>)</b> are reported. The reactions were performed under <i>pseudo</i>-first order conditions with thiourea nucleophiles as a function of concentration and temperature using the stopped-flow spectrophotometric technique. The observed rates of substitution can be expressed as <i>k</i>_<i>obs</i> = <i>k</i>_<i>2</i>[Nu] and the associative rate constants (<i>k</i>_<i>2</i>) for the nucleophilic substitution decreased in the order: <b>PdL</b>^<b>1</b> ˃ <b>PdL</b>^<b>2</b> ˃ <b>PdL</b>^<b>3</b> ˃ <b>PdL</b>^<b>4</b> as controlled by the electronic properties of the C^N^N tridentate ligand. The rate constants for the <b>PdL</b>^<b>4</b> reactions were found to be 3–5 times lower than that of <b>PdL</b>^<b>1</b>. The <i>cis</i>-positioned and deprotonated C of the phenyl or the naphthyl moiety of the C^N^N ligand reduces the rate by accumulating electron density on the <i>cis-</i>Pd–C bond. The <i>cis</i> σ-donation towards the Pd(II) centre is slightly stronger for the coordinated naphthyl moiety than for the phenyl ring. The observed trends indicated that increasing the conjugated π-surface for the <i>cis</i>-coordinated naphthyl or isoquinolyl groups of the C^N^N ligand does not necessarily increase the electrophilicity of the Pd(II) centre because both are relatively weaker π-acceptors groups. By using a C^N^N core chelate for Pd coordination as well as benzannulation of its <i>cis</i> rings, the rates of substitutions were lower than that of [Pd(N^N^N_terpy)Cl]⁺, a reactivity balance required to circumvent their in vivo deactivation by ubiquitous S-bio-nucleophiles. A limiting associative mechanism applies to the substitution process as supported by the low but positive activation enthalpy change (Δ<i>H</i>^≠) and negative activation entropy change (Δ<i>S</i>^≠) values. The solid-state crystal structures of <b>PdL</b>^<b>2</b> and <b>PdL</b>^<b>3</b> belong to <i>P-1</i> and <i>Pbca</i> space groups, respectively. The trends in the DFT-calculated chemical potential (μ) and other descriptors support the observed reactivity trends of the complexes.</p></div>","PeriodicalId":750,"journal":{"name":"Reaction Kinetics, Mechanisms and Catalysis","volume":"138 4","pages":"2627 - 2652"},"PeriodicalIF":1.7,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145143049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}