Research on Chemical Intermediates最新文献

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Correction: Study on the photocatalytic degradation of phenol using nitrogen-doped zinc oxide loaded with activated carbon 更正:负载活性炭的氮掺杂氧化锌光催化降解苯酚的研究
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-24 DOI: 10.1007/s11164-026-06037-5
Jinyu Tan, Yan Zhang, Shuai Han, Chen Yang, Huarui Hao, Pingqiang Gao
{"title":"Correction: Study on the photocatalytic degradation of phenol using nitrogen-doped zinc oxide loaded with activated carbon","authors":"Jinyu Tan, Yan Zhang, Shuai Han, Chen Yang, Huarui Hao, Pingqiang Gao","doi":"10.1007/s11164-026-06037-5","DOIUrl":"10.1007/s11164-026-06037-5","url":null,"abstract":"","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 8","pages":"5935 - 5937"},"PeriodicalIF":3.3,"publicationDate":"2026-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148459147","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}
引用次数: 0
Synthesis and characterization of immobilized Ni (II) complex on mesoporous TiO2 as a novel nanocatalyst and its application for the green synthesis of 1,8-dioxo-octahydroxanthenes 介孔TiO2纳米催化剂固定化Ni (II)配合物的合成与表征及其在1,8-二氧八羟基蒽绿色合成中的应用
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-21 DOI: 10.1007/s11164-026-06036-6
Farzaneh Tayebi, Mahnaz Farahi, Zahra Dehbanipour
{"title":"Synthesis and characterization of immobilized Ni (II) complex on mesoporous TiO2 as a novel nanocatalyst and its application for the green synthesis of 1,8-dioxo-octahydroxanthenes","authors":"Farzaneh Tayebi,&nbsp;Mahnaz Farahi,&nbsp;Zahra Dehbanipour","doi":"10.1007/s11164-026-06036-6","DOIUrl":"10.1007/s11164-026-06036-6","url":null,"abstract":"<div><p>The present study aims at synthesizing nickel complex with 3,5-bis(2-benzothiazolyl) pyridine (BTP) ligand, supported on mesoporous TiO<sub>2</sub> (Ni-BTP@m-TiO<sub>2</sub>). Firstly, mesoporous TiO<sub>2</sub> (m-TiO<sub>2</sub>) was synthesized by sol–gel method. Cetyltrimethylammonium bromide was used as a template agent in the preparation process of the mTiO<sub>2</sub>. Next, <i>n</i>-PrCl-M-TiO<sub>2</sub> was prepared by functionalization of mesoporous TiO<sub>2</sub> with Cl(CH<sub>2</sub>)<sub>3</sub>Si(OCH<sub>3</sub>)<sub>3</sub>. Then, <i>n</i>PrCl-m-TiO<sub>2</sub> reacted with 3,5-bis(2-benzothiazolyl) pyridine to give BTP@m-TiO<sub>2</sub>. Finally, Ni was loaded onto the synthesized BTP@m-TiO<sub>2</sub> to prepare Ni-BTP@m-TiO<sub>2</sub>. The structural and physicochemical properties of the prepared nanocomposite were characterized using XRD, SEM, TEM, FT-IR, TGA, EDX, elemental mapping, and BET analyses. Ni-BTP@m-TiO<sub>2</sub>. exhibited efficient catalytic activity in the synthesis of 1,8-dioxo-octahydroxanthenes via the condensation reaction of dimedone and aldehyde derivatives. Its recoverability was examined in several runs, which showed no appreciable loss after six runs.</p></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 8","pages":"5437 - 5460"},"PeriodicalIF":3.3,"publicationDate":"2026-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148458863","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}
引用次数: 0
Design and characterization of an amino acid-modified magnetic NaY zeolite as a heterogeneous catalyst for the synthesis of 2-pyrazolines 氨基酸修饰磁性NaY沸石合成2-吡唑啉非均相催化剂的设计与表征
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-20 DOI: 10.1007/s11164-026-06052-6
Fatemeh Zare, Mahmood Tajbakhsh, Ghasem Firouzzadeh Pasha, Taraneh Abbaspour, Sakineh Asghari, Fatemeh Zahra Hajian
{"title":"Design and characterization of an amino acid-modified magnetic NaY zeolite as a heterogeneous catalyst for the synthesis of 2-pyrazolines","authors":"Fatemeh Zare,&nbsp;Mahmood Tajbakhsh,&nbsp;Ghasem Firouzzadeh Pasha,&nbsp;Taraneh Abbaspour,&nbsp;Sakineh Asghari,&nbsp;Fatemeh Zahra Hajian","doi":"10.1007/s11164-026-06052-6","DOIUrl":"10.1007/s11164-026-06052-6","url":null,"abstract":"<div><p>In this study, a magnetic heterogeneous nanocatalyst was synthesized by functionalizing magnetic NaY nanozeolite with 6-aminocaproic acid (MNaY/PS/AC). The catalyst was prepared by magnetization of NaY zeolite with Fe<sub>3</sub>O<sub>4</sub> nanoparticles, surface modification with 3-(chloropropyl) trimethoxysilane (CPTMS), and final grafting of 6-aminocaproic acid as an organic ligand. The physicochemical properties of the prepared nanocatalyst were characterized using FT-IR, XRD, TGA, SEM, TEM, BET, EDS mapping, CHN, ICP, and VSM techniques. It is important to note that direct surface characterization techniques, such as XPS, were not available in this study; therefore, conclusions about surface chemical states are based on cumulative indirect evidence. The catalytic performance of MNaY/PS/AC was evaluated in the synthesis of 2-pyrazoline derivatives via a cyclization of chalcones and hydrazine hydrate. Under optimized conditions (ethanol at 40 °C), the catalyst exhibited good activity, providing high to excellent yields (85–98%) in short reaction times. Key advantages include the use of a reusable catalyst, mild reaction conditions, a simple work-up, and the ability to recover the catalyst with ease using an external magnet. Furthermore, the nanocatalyst demonstrated good stability and could be reused for seven consecutive cycles without significant loss of catalytic performance.</p></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 8","pages":"5613 - 5637"},"PeriodicalIF":3.3,"publicationDate":"2026-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148458781","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}
引用次数: 0
Antimalarial and antimicrobial evaluation of transition metal(II) complexes derived from aniline ligands: a molecular docking, DFT, MESP and ADMET approach 苯胺配体衍生的过渡金属(II)配合物的抗疟和抗菌评价:分子对接、DFT、MESP和ADMET方法
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-19 DOI: 10.1007/s11164-026-06053-5
Ashu Sharma, Sonika Asija, Jyoti Sangwan, Shambhavi Kaushik, Yogesh Deswal, Jagat Singh Kirar, Jai Devi
{"title":"Antimalarial and antimicrobial evaluation of transition metal(II) complexes derived from aniline ligands: a molecular docking, DFT, MESP and ADMET approach","authors":"Ashu Sharma,&nbsp;Sonika Asija,&nbsp;Jyoti Sangwan,&nbsp;Shambhavi Kaushik,&nbsp;Yogesh Deswal,&nbsp;Jagat Singh Kirar,&nbsp;Jai Devi","doi":"10.1007/s11164-026-06053-5","DOIUrl":"10.1007/s11164-026-06053-5","url":null,"abstract":"<div><p>Twelve <b>Co</b>(<b>II</b>), <b>Ni</b>(<b>II</b>), <b>Cu</b>(<b>II</b>), and <b>Zn</b>(<b>II</b>) complexes were synthesized utilizing salicylaldehyde derivatives and 2,3,4-trifluoroaniline to test their efficacy as therapeutic agents for malaria. This initiative was prompted by the ongoing global threat of infectious illnesses. Comprehensive physicochemical and spectral investigations revealed their crystalline/amorphous nature, remarkable heat stability, and predominantly distorted octahedral geometry coordinating through the azomethine nitrogen, phenolic oxygen, and two water molecules. All synthesized complexes displayed significant antimalarial activity, the complexes (<b>4</b>), (<b>6</b>), and (<b>11</b>) demonstrating the best efficacy according to biological studies. The <b>Cu</b>(<b>II</b>) complex (<b>6</b>) displayed improved inhibition, with an IC₅₀ value of 0.66 ± 0.065 μg/mL. Complexes (<b>4</b>), (<b>5</b>), (<b>10</b>), and (<b>11</b>) displayed the highest activity in antimicrobial screening, with minimum inhibitory concentration values against diverse bacterial strains ranging from 0.0076 to 0.0180 μmol/mL. Supplementary in silico analyses, covering density functional theory (DFT), molecular electrostatic potential (MESP), molecular docking, and ADMET predictions, corroborated the experimental results. The ligand <b>HL</b><sup><b>1</b></sup>(<b>1</b>) and its related metal complexes (<b>4</b>–<b>7</b>) demonstrated high binding affinities and favorable electrical properties. The potent contender was the <b>Cu</b>(<b>II</b>) complex (<b>6</b>), which displayed favorable in silico safety profile, optimal binding strength, and remarkable reactivity properties. The ADMET analysis indicated favorable pharmacokinetic properties and a predicted non-carcinogenic profile, supporting its potential as a candidate for further investigation as an antimalarial and multifunctional therapeutic agent.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 9","pages":"6639 - 6669"},"PeriodicalIF":3.3,"publicationDate":"2026-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148699637","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}
引用次数: 0
Construction of flower sphere Bi4O5Br2/Bi2WO6 heterojunction for highly selective CO evolution in photocatalytic CO2 reduction without sacrificial reagents 花球Bi4O5Br2/Bi2WO6异质结在光催化CO2还原中高选择性CO演化的构建
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-18 DOI: 10.1007/s11164-026-06051-7
Xueqin Zhou, Fengjun Zhang
{"title":"Construction of flower sphere Bi4O5Br2/Bi2WO6 heterojunction for highly selective CO evolution in photocatalytic CO2 reduction without sacrificial reagents","authors":"Xueqin Zhou,&nbsp;Fengjun Zhang","doi":"10.1007/s11164-026-06051-7","DOIUrl":"10.1007/s11164-026-06051-7","url":null,"abstract":"<div><p>Given the increasing interest in converting CO<sub>2</sub> into clean energy through photocatalytic processes, a Bi<sub>4</sub>O<sub>5</sub>Br<sub>2</sub>/Bi<sub>2</sub>WO<sub>6</sub> heterojunction photocatalyst was successfully constructed via a hydrothermal process combined with an in situ growth technique for efficient CO<sub>2</sub> photoreduction. Without sacrificial agents, the composite material 20Bi<sub>4</sub>O<sub>5</sub>Br<sub>2</sub>/Bi<sub>2</sub>WO<sub>6</sub> (20BOB/BWO) demonstrated superior photocatalytic activity. The generation rates of CO and CH<sub>4</sub> reached 25 µmol·g<sup>−1</sup>·h<sup>−1</sup> and 4.6 µmol·g<sup>−1</sup>·h<sup>−1</sup>, respectively; notably, the CO yield was significantly higher than that of pure Bi<sub>4</sub>O<sub>5</sub>Br<sub>2</sub> and Bi<sub>2</sub>WO<sub>6</sub>. Such enhancement originated from the type-II interfacial charge transfer mechanism, which facilitated efficient spatial charge separation and consequently led to a remarkable improvement in the composite’s catalytic efficiency.</p></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 8","pages":"5871 - 5887"},"PeriodicalIF":3.3,"publicationDate":"2026-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148458728","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}
引用次数: 0
NiFe2O4 nanoparticles: an efficient nanocatalyst for ultrasound assisted synthesis of pyrano[4,3-b]pyran derivatives 纳米NiFe2O4:超声辅助合成吡喃[4,3-b]吡喃衍生物的高效纳米催化剂
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-18 DOI: 10.1007/s11164-026-06049-1
Sarfaraz Shaikh, Aksh Hina Shaikh, Kunika Champanerkar
{"title":"NiFe2O4 nanoparticles: an efficient nanocatalyst for ultrasound assisted synthesis of pyrano[4,3-b]pyran derivatives","authors":"Sarfaraz Shaikh,&nbsp;Aksh Hina Shaikh,&nbsp;Kunika Champanerkar","doi":"10.1007/s11164-026-06049-1","DOIUrl":"10.1007/s11164-026-06049-1","url":null,"abstract":"<div><p>Herein, we describe the synthesis of nickel ferrite nanoparticles (NiFe<sub>2</sub>O<sub>4</sub> NPs) and its utilization as a catalyst for the ultrasound-assisted synthesis of pyrano[4,3-<i>b</i>]pyran derivatives. The NiFe<sub>2</sub>O<sub>4</sub> NPs were thoroughly characterized to investigate their structural, morphological, surface, thermal, and magnetic properties using powder X-ray diffraction (PXRD), FTIR and Raman spectroscopy, FESEM-EDAX, elemental mapping, TEM, X-ray photoelectron spectroscopy (XPS), Brunauer–Emmett–Teller (BET) surface area analysis, and thermogravimetric analysis (TGA). Furthermore, the magnetic properties were studied through hysteresis measurements at room temperature. Owing to their magnetic nature, which facilitates easy separation and recyclability, these nanoparticles were utilized as catalyst for the ultrasound assisted synthesis of pyrano[4,3-<i>b</i>]pyrans offering advantages like excellent yield, short reaction time, and environmentally benign. The catalyst retained its activity up to six successive runs, and the reused catalyst was further characterized by XRD, FTIR, and XPS analyses to confirm its structural and chemical stability.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 9","pages":"6265 - 6289"},"PeriodicalIF":3.3,"publicationDate":"2026-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148699718","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}
引用次数: 0
Rational design and synthesis of novel bis-azole hybrids: biological evaluation and computational insights 新型双唑类杂交种的合理设计和合成:生物学评价和计算见解
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-16 DOI: 10.1007/s11164-026-06047-3
Sonia Rohilla, Pratibha Periwal, Vikas Verma, Ritika Chouhan, Vikramjeet Singh, Ashwani Kumar, Meenakshi Bhatia, Navneet Goyal
{"title":"Rational design and synthesis of novel bis-azole hybrids: biological evaluation and computational insights","authors":"Sonia Rohilla,&nbsp;Pratibha Periwal,&nbsp;Vikas Verma,&nbsp;Ritika Chouhan,&nbsp;Vikramjeet Singh,&nbsp;Ashwani Kumar,&nbsp;Meenakshi Bhatia,&nbsp;Navneet Goyal","doi":"10.1007/s11164-026-06047-3","DOIUrl":"10.1007/s11164-026-06047-3","url":null,"abstract":"<div><p>The increasing prevalence of drug-resistant microbial infections demands the development of novel antimicrobial agents with improved efficacy and safety profiles. In this study, a new series of bis-azole derivatives (5a–5m) was designed and synthesized via a click chemistry strategy to explore their antimicrobial potential. Structural confirmation was achieved using NMR, FTIR, and HRMS analyses. The resulting hybrids were evaluated for their antimicrobial efficacy against two Gram ( +) bacteria i.e. <i>B. subtilis</i>, <i>S. aureus</i> and two Gram (-) bacteria i.e. <i>P. aeruginosa</i>, <i>E. coli</i>, two animal fungal strains (<i>A. niger</i> and <i>C. albicans</i>), and three cotton-based plant pathogens (<i>M. phasolina</i>, <i>R. solani</i>, and <i>F. oxysporum</i>). Among the series, compound <b>5b</b> displayed the highest activity against the tested animal fungal pathogens, with a MIC value of 0.0206 µmol/mL, and also demonstrated potent activity against plant pathogens (MIC: 0.0412 µmol/mL) relative to reference drug Fluconazole. Compound <b>5f</b> displayed prominent antibacterial efficacy against <i>E. coli</i>, <i>B. subtilis</i>, and <i>P. aeruginosa</i>, with a MIC value of 0.0258 µmol/mL, comparable to the standard drug Norfloxacin. Molecular docking studies further confirmed favorable binding interactions of compound <b>5f</b> with the <i>E. coli</i> DNA gyrase target exhibiting a binding energy of − 8.6 kcal/mol, and of compound <b>5b</b> with the <i>C. albicans</i> sterol 14-alpha demethylase target, with a binding energy of − 10.5 kcal/mol. In silico ADMET predictions indicated favorable drug-likeness and low toxicity profiles.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 8","pages":"5539 - 5566"},"PeriodicalIF":3.3,"publicationDate":"2026-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148458720","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}
引用次数: 0
One-pot multi-component synthesis of 2-amino-3-cyano-4,6-disubstituted pyridines using Fe3O4/HAP nanoacatalyst: a sustainable and greener approach Fe3O4/HAP纳米催化剂一锅多组分合成2-氨基-3-氰基-4,6-二取代吡啶:一种可持续和更环保的方法
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-13 DOI: 10.1007/s11164-026-06040-w
Shraddha V. Jadhav, Datta M. Gumatkar, Navnath T. Hatvate, Yatin U. Gadkari
{"title":"One-pot multi-component synthesis of 2-amino-3-cyano-4,6-disubstituted pyridines using Fe3O4/HAP nanoacatalyst: a sustainable and greener approach","authors":"Shraddha V. Jadhav,&nbsp;Datta M. Gumatkar,&nbsp;Navnath T. Hatvate,&nbsp;Yatin U. Gadkari","doi":"10.1007/s11164-026-06040-w","DOIUrl":"10.1007/s11164-026-06040-w","url":null,"abstract":"<div><p>Herein, we report an innovative approach for the one-pot, multi-component synthesis of 2-amino-4,6-disubstituted-3-cyanopyridine derivatives via the cyclocondensation of aryl ketones, ammonium acetate, substituted aromatic aldehydes, and malononitrile in a neat environment using a prepared Fe<sub>3</sub>O<sub>4</sub>/HAP nanocatalyst. The prepared nanocatalyst was characterized using FTIR, XRD, TGA, and FE-SEM. The novelty of the current work is the preparation of magnetically recoverable Fe<sub>3</sub>O<sub>4</sub>/HAP nanocatalyst that selectively facilitates the multi-component synthesis of 3-cyanopyridine derivatives in neat conditions as a healthier and more sustainable alternative to the traditional catalytic systems. The newly developed protocol offers several significant benefits, including a shorter reaction time, very good yield of the desired product, lower temperatures, a wide range of substrates, and an easy separation process. Additionally, the catalyst was recovered and recycled for five cycles, resulting in a loss of catalytic activity.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 8","pages":"5475 - 5493"},"PeriodicalIF":3.3,"publicationDate":"2026-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148459031","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}
引用次数: 0
Mechanistic insights into the phosphine ligand-dependent regioselectivity of Rh-catalyzed 1-octene hydroformylation 对铑催化的1-辛烯氢甲酰化的膦配体依赖区域选择性的机制见解
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-12 DOI: 10.1007/s11164-026-06041-9
Jun-Hui Zhang, Kai-Hong Liu, Shuang-Shuang Zhang, Chun-Bo Lai, Yu-Cai Cao, Xushi Yang, Shu-Hui Guan, Hexing Li
{"title":"Mechanistic insights into the phosphine ligand-dependent regioselectivity of Rh-catalyzed 1-octene hydroformylation","authors":"Jun-Hui Zhang,&nbsp;Kai-Hong Liu,&nbsp;Shuang-Shuang Zhang,&nbsp;Chun-Bo Lai,&nbsp;Yu-Cai Cao,&nbsp;Xushi Yang,&nbsp;Shu-Hui Guan,&nbsp;Hexing Li","doi":"10.1007/s11164-026-06041-9","DOIUrl":"10.1007/s11164-026-06041-9","url":null,"abstract":"<div><p>Hydroformylation of long-chain α-olefins to linear aldehydes is of industrial importance for the sustainable production of value-added linear aldehydes. However, achieving regioselectivity remains challenging due to the steric and electronic effects imposed by the ligand environment, underscoring the need for a molecular-level mechanistic understanding to guide rational catalyst design. In this work, we present a comprehensive density functional theory (DFT) investigation into the mechanistic origins of ligand-controlled regioselectivity in Rh-catalyzed 1-octene hydroformylation. By systematically examining three representative ligand systems including monodentate phosphine (PPh<sub>3</sub>), monodentate phosphite (TPO), and bidentate phosphite (BIP), we identify the olefin insertion as the regioselectivity-determining step. The calculations reveal that the superior performance of the BIP catalyst arises from a synergistic interplay between steric and electronic effects, in which its characteristic equatorial–axial coordination mode constructs a rigid and asymmetric steric confinement that preferentially stabilizes the linear insertion pathway. Quantitative free-energy analysis predicts pronounced differences in regioselectivity, corresponding to theoretical linear-to-branched (L/B) ratio of 19.93 for BIP, substantially exceeding those of the benchmark PPh<sub>3</sub> system (9.24) and the sterically less hindered TPO system (2.75). These predictions are corroborated by experimental results that reproduce the same regioselectivity trend (BIP &gt; PPh<sub>3</sub> &gt; TPO), thereby validating a steric–electronic cooperative control model and providing a rational framework for designing high-performance catalysts for selective functionalization of long-chain olefins.</p></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"52 8","pages":"5495 - 5513"},"PeriodicalIF":3.3,"publicationDate":"2026-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148459043","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}
引用次数: 0
Hydrogen generation by hydrolysis of NaBH4 with cobalt promoted catalysts supported on MnFe2O4 (Co-M/MnFe2O4, M = Cu, Ni, Fe) MnFe2O4负载钴促进催化剂水解NaBH4制氢(Co-M/MnFe2O4, M = Cu, Ni, Fe)
IF 3.3 3区 化学
Research on Chemical Intermediates Pub Date : 2026-06-11 DOI: 10.1007/s11164-026-06046-4
Atieh Ranjbar, Amir Mosayebi
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