Journal of Chemical Sciences最新文献_第9页

Scope and limitations of the combination of cobalt catalyst and choline hydroxide as green media for Sonogashira coupling and hydration of nitriles 将钴催化剂和氢氧化胆碱组合作为绿色介质用于腈类的 Sonogashira 偶联和水合的范围和局限性

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-07-29 DOI: 10.1007/s12039-024-02288-0

Yujin Sim, Su-Jeong Lee, Seung-Hoi Kim

{"title":"Scope and limitations of the combination of cobalt catalyst and choline hydroxide as green media for Sonogashira coupling and hydration of nitriles","authors":"Yujin Sim, Su-Jeong Lee, Seung-Hoi Kim","doi":"10.1007/s12039-024-02288-0","DOIUrl":"10.1007/s12039-024-02288-0","url":null,"abstract":"<div><p>The Sonogashira coupling reaction and hydration of nitriles were demonstrated using a facile catalytic system comprising a readily available cobalt salt and an environmentally friendly room-temperature ionic liquid, choline hydroxide (ChOH). The present system offers an alternative pathway for constructing C<sub>sp</sub>–C<sub>sp2</sub> bonds through the alkynylation of aryl iodides in an aqueous environment, without the need for palladium- or copper-metal catalysts, phosphine ligands, or any external bases, albeit with some limited scope. Building upon the advantages and drawbacks of the present system employed in the Sonogashira coupling, we further extend its application to showcase the conversion of nitriles into amides, revealing the respective roles of ChOH and cobalt salt in the hydration of nitriles.</p><h3>Graphic Abstract</h3><p>The Sonogashira coupling and nitrile hydration were accomplished with cobalt salt and choline hydroxide (ChOH). Aryl iodides underwent alkynylation without external additives, albeit with limitations. Roles of ChOH and cobalt salt in nitrile hydration were also demonstrated.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141871414","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}

引用次数: 0

EDA-NOCV analyses of M−E2 bond: E2 binding and activation [E2 = N2, H2] M-E2 键的 EDA-NOCV 分析：E2 结合和活化 [E2 = N2, H2]

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-07-29 DOI: 10.1007/s12039-024-02273-7

Harsha S Karnamkkott, Sai Manoj N V T Gorantla, Kartik Chandra Mondal

{"title":"EDA-NOCV analyses of M−E2 bond: E2 binding and activation [E2 = N2, H2]","authors":"Harsha S Karnamkkott, Sai Manoj N V T Gorantla, Kartik Chandra Mondal","doi":"10.1007/s12039-024-02273-7","DOIUrl":"10.1007/s12039-024-02273-7","url":null,"abstract":"<div><p>Dinitrogen and dihydrogen ligated metal complexes [(L)<sub>n</sub>M−H<sub>2</sub>/N<sub>2</sub>] have been known to chemists for nearly four decades. These species are captivating for their unusual bonding interactions between transition metal atoms and closed-shell diatomic molecules like H<sub>2</sub>/N<sub>2</sub>. Some of these complexes are part of the textbook, with emphasis given to their surprising stability, often without the formation of an electron-sharing M−H<sub>2</sub>/N<sub>2</sub> bond. The nature of chemical bonding in these complexes is speculated due to M−H<sub>2</sub>/N<sub>2</sub> bond distances and mode of binding (side-on or end-on). In the past, spectroscopic and other tools have studied the nature of the chemical bonds. We report on the energy decomposition analysis coupled with natural orbital for chemical valence (EDA-NOCV) calculations to shed light on the deeper insight of the quantitative pairwise bonding interactions in previously isolated/reported (L)Co−N<sub>2</sub> and (L)Co−H<sub>2</sub> complexes [L = three P- and one E-donor ligand; E = Si, B; Co is either Co(I) or Co(0)]. A comparative EDA-NOCV analysis shows that N<sub>2</sub> is a better π-acceptor while, in contrast, H<sub>2</sub> is a superior σ-donor although both ligands (H<sub>2</sub>, N<sub>2</sub>) are σ-donor and σ/π-acceptor. The extent of backdonation from Co to H<sub>2</sub>/N<sub>2</sub> also depends on E atoms of the chelating ligands (L). The overall intrinsic interaction energy of the Co−N<sub>2</sub> bond is significantly higher by 5–10 kcal/mol than that of the Co−H<sub>2</sub> bond. EDA-NOCV analyses have also studied two Fe−H<sub>2</sub> complexes.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141871413","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}

引用次数: 0

Efficient one-pot synthesis of 3-arylmethyl indoles promoted by (Bu3Sn)2MoO4 as a reusable catalyst 可重复使用催化剂 (Bu3Sn)2MoO4 促进 3-芳基甲基吲哚的高效一步合成

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-07-23 DOI: 10.1007/s12039-024-02289-z

Chiranjeevi Yakkanti, Vaikunta Rao Lakinani, Sathish Kumar Burra, Simhachalam Gorle, R Venkateswarlu, Raghunadh Akula

引用次数: 0

Enhancing the photocatalytic hydrogen evolution activity of hybrid perovskite via coupling molybdenum phosphide cocatalyst 通过耦合磷化钼协同催化剂提高混合包晶石的光催化氢气进化活性

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-07-18 DOI: 10.1007/s12039-024-02287-1

Wenqian Ji, Mingxing Guo, Jiaqi Liu, Hefeng Zhang, Xu Zong

{"title":"Enhancing the photocatalytic hydrogen evolution activity of hybrid perovskite via coupling molybdenum phosphide cocatalyst","authors":"Wenqian Ji, Mingxing Guo, Jiaqi Liu, Hefeng Zhang, Xu Zong","doi":"10.1007/s12039-024-02287-1","DOIUrl":"10.1007/s12039-024-02287-1","url":null,"abstract":"<p>Organic-inorganic hybrid perovskites like methylammonium lead iodide (MAPbI<sub>3</sub>) have received extensive attention in solar energy conversion due to their superb optoelectronic properties. However, the serious charge recombination at the nanoscale domain and the lack of catalytic sites on the perovskite's surface seriously limit their photocatalytic hydrogen evolution activities. Taking MAPbI<sub>3</sub> as a typical example, we show that coupling amorphous molybdenum phosphide (MoP) cocatalyst with MAPbI<sub>3</sub> can significantly enhance the photocatalytic H<sub>2</sub> evolution performance of MAPbI<sub>3</sub>. The MoP coupling can accelerate the electron extraction from MAPbI<sub>3</sub> and promote the hydrogen evolution reaction catalysis. Consequently, the photocatalytic hydrogen evolution activity of MoP/MAPbI<sub>3</sub> is <i>ca.</i> 97 times higher than that of bare MAPbI<sub>3</sub>. Moreover, the MoP/MAPbI<sub>3</sub> exhibits good stability during cycling tests. This work demonstrates the possibility of employing amorphous MoP as a non-noble metal-based cocatalyst in a hybrid perovskite-based photocatalytic hydrogen production reaction.</p><p>Methylammonium lead iodide (MAPbI<sub>3</sub>) loaded with molybdenum phosphide (MoP) cocatalyst demonstrates 97 times higher photocatalytic hydrogen evolution activity than bare MAPbI<sub>3</sub> from HI splitting reaction under visible light irradiation.\u0000</p>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141745336","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}

引用次数: 0

Recycled Pb/C-catalyzed one-pot synthesis of 1-carbonyl-1H-indoles from 2-iodoanilines and calcium carbide 以 2-碘苯胺和碳化钙为原料，在 Pb/C 催化下循环合成 1-羰基-1H-吲哚

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-27 DOI: 10.1007/s12039-024-02286-2

Zhicai Zhao

引用次数: 0

Organoselenium-based quinoline sensor for superoxide detection and its antitumor activities 用于检测超氧化物的有机硒基喹啉传感器及其抗肿瘤活性

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-20 DOI: 10.1007/s12039-024-02276-4

Shrikrishna T Salunke, Divyesh S Shelar, Snehal S Salunkhe, Pinky R Singh, Shashikant P Vaidya, Sudesh T Manjare

引用次数: 0

Density functional insights on the role of iron tricarbonyl in manipulating the ring opening of 4π-hetero cyclobutane analogues – a shift from pseudopericyclic to pericyclic 关于三羰基铁在操纵 4π-hetero 环丁烷类似物开环过程中的作用的密度泛函深入研究--从假周环到周环的转变

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-18 DOI: 10.1007/s12039-024-02278-2

Chandrasekaran Prathipa, Lakshminarayanan Akilandeswari, Veejendra K. Yadav, Padmanaban Kalpana

{"title":"Density functional insights on the role of iron tricarbonyl in manipulating the ring opening of 4π-hetero cyclobutane analogues – a shift from pseudopericyclic to pericyclic","authors":"Chandrasekaran Prathipa, Lakshminarayanan Akilandeswari, Veejendra K. Yadav, Padmanaban Kalpana","doi":"10.1007/s12039-024-02278-2","DOIUrl":"10.1007/s12039-024-02278-2","url":null,"abstract":"<div><p>The <i>π</i>-binding of iron tricarbonyl, Fe(CO)<sub>3</sub>, tripod is known to effectively alter the stereoselectivity and torquoselectivity of electrocyclic ring opening (ERO) of cyclobutene and its derivatives by changing the mechanism. Representative examples of pseudopericyclic and also borderline pericyclic ERO reactions were chosen for the present study to establish the role of Fe(CO)<sub>3</sub> in manipulating the reactions. The parameters like nucleus-independent chemical shift (NICS), natural bond orbital (NBO) analysis, and topological parameters like ∇<sup>2</sup><i>ρ</i>(<i>r</i>) (Laplacian) and ε (ellipticity) have revealed marked drifting of the reaction lying on the pseudopericyclic end to the borderline pericyclic end, which is due to Fe(CO)<sub>3</sub> binding.</p><h3>Graphical abstract</h3><p>Iron tricarbonyl alters the nature of pseudopericyclic reaction by making it borderline pericyclic. Activation barrier increases for pseudopericyclic case which is very low in the absence of Fe(CO)<sub>3.</sub> No disconnection of orbitals is observed for pseudopericyclic system when complexed with Fe(CO)<sub>3</sub>.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12039-024-02278-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141500619","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}

引用次数: 0

How the two-center three-electron hemibond affect the inversion barrier of NH(_3) in X-NH(_3) complex (X = F, Cl and Br) 双中心三电子半键如何影响 X-NH$$_3$$ 复合物（X = F、Cl 和 Br）中 NH$$_3$$ 的反转势垒

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-14 DOI: 10.1007/s12039-024-02270-w

Amit Kumar, Pradeep Kumar

{"title":"How the two-center three-electron hemibond affect the inversion barrier of NH(_3) in X-NH(_3) complex (X = F, Cl and Br)","authors":"Amit Kumar, Pradeep Kumar","doi":"10.1007/s12039-024-02270-w","DOIUrl":"10.1007/s12039-024-02270-w","url":null,"abstract":"<p>In the present work, we have investigated the two-center three-electron (2c–3e) bond in <i>X</i>–NH<span>(_3)</span> (<span>(X=mathrm{F, Cl and Br})</span>) complex using quantum chemical calculations. It was found that ammonia can form two types of the complex with halogen radical through the 2c–3e bond, one when halogen interacts with ammonia from the opposite side of hydrogen (RC1), and the other from the adjacent side of hydrogen (RC2). Further, it was found that RC1 and RC2 are connected to each other via ammonia inversion mode. However, compared to ammonia inversion, which is a symmetric double-well potential, here one stationary point (RC2) is close to TS, whereas the other (RC2) is far from the TS. Further, the energy barrier for the conversion of RC1 to RC2 in <i>X</i>–NH<span>(_3)</span> complexes are found to be lower than the barrier associated with ammonia inversion in bare NH<span>(_3)</span> molecule. Interestingly, the inter-conversion dynamics of RC1 and RC2 investigated via Born–Oppenheimer molecular dynamics (BOMD) simulation suggests that it can be an example of Polanyi’s mode selective rules for an extreme late and early barrier reaction system, and can play a crucial role in explaining various peculiar dynamical effects found in <span>(X+mathrm{NH}_3rightarrow mathrm{HX}+mathrm{NH}_2)</span> chemical systems.</p><p>In the present work, the effect of hemibond formed between ammonia and halogen (F, Cl and Br) atom on the inversion barrier of ammonia is studied. It was found that in the presence of halogen atom the inversion barrier of ammonia decreases substantially. It was also observed that higher the electronegative halogen atom, greater the effect on the inversion barrier of ammonia.</p>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141344246","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}

引用次数: 0

Synthesis, characterization and catalytic evaluation of three new Pd-iminophosphine complexes on Suzuki cross-coupling reactions 三种新型 Pd-iminophosphine 复合物在铃木交叉偶联反应中的合成、表征和催化评估

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-14 DOI: 10.1007/s12039-024-02284-4

Özle Özay, Hakan Ünver

{"title":"Synthesis, characterization and catalytic evaluation of three new Pd-iminophosphine complexes on Suzuki cross-coupling reactions","authors":"Özle Özay, Hakan Ünver","doi":"10.1007/s12039-024-02284-4","DOIUrl":"10.1007/s12039-024-02284-4","url":null,"abstract":"<div><p>Three new palladium(II)-iminophosphine complexes, [Pd(L1)(Cl)<sub>2</sub>] <b>C1</b>, [Pd(L2)(Cl)<sub>2</sub>] <b>C2</b> and [Pd(L3)(Cl)<sub>2</sub>] <b>C3</b> have been synthesized and successfully characterized by using <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, <sup>31</sup>P-NMR, UV–Vis, FT-IR and magnetic susceptibility techniques. Catalytic activities of complexes towards Suzuki–Miyaura C–C coupling reactions between phenylboronic acid and several aryl halides were investigated under several reaction conditions (solvent, temperature, base, reaction time, and type of substrate). Under optimum conditions, achieving high yields of up to 99% was possible. When 1-bromo-4-nitrobenzene was used for complex <b>C1</b>, bromobenzene for complex <b>C2</b>, and bromobenzene for complex <b>C3</b>, product yields of 99, 99, and 98% were achieved, respectively.</p><h3>Graphical abstract</h3><p>Three new palladium complexes bearing iminophosphine ligands was synthesized and successfully characterized. Catalytic activities of the synthesized complexes were investigated on Suzuki–Myaura type coupling reaction between phenylboronic acid and several aryl halides. All complexes exhibited good catalytic activities on C–C coupling reactions up to 99% product formations under mild conditions.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141500618","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}

引用次数: 0

ADDZYME: A software to predict effect of additives on enzyme activity ADDZYME：预测添加剂对酶活性影响的软件

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-14 DOI: 10.1007/s12039-024-02272-8

Milad Rayka, Ali Mohammad Latifi, Morteza Mirzaei, Gholamreza Farnoosh, Zeinab Khosravi

{"title":"ADDZYME: A software to predict effect of additives on enzyme activity","authors":"Milad Rayka, Ali Mohammad Latifi, Morteza Mirzaei, Gholamreza Farnoosh, Zeinab Khosravi","doi":"10.1007/s12039-024-02272-8","DOIUrl":"10.1007/s12039-024-02272-8","url":null,"abstract":"<div><p>Enzymes are biological catalysts that accelerate chemical reactions by reducing their activation energy. Enzymes specific environmental conditions to function optimally. Additive molecules and compounds, such as organic solvents, ionic liquids, and deep eutectic solvents, have crucial effects on enzyme behavior by changing activity and stability. However, finding and testing different additives is an expensive process that requires specialists, laboratory equipment, and chemical compounds. Machine learning, which has been present in all fields of science and technology in recent years, is one of the ways to find a suitable additive for our desired enzyme without doing a time-consuming experimental process. In this manuscript, we introduce ADDZYME, a machine learning-based software, to predict the effect of additives on enzyme activity. ADDZYME utilizes an ensemble of extremely randomized trees models alongside physicochemical descriptors to make a prediction. To ease usage, ADDZYME is accompanied by a graphical user interface. ADDZYME is freely available on www.github.com/miladrayka/addzyme for further experiments.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div><div><p>SYNOPSIS: ADDZYME software applies a machine-learning algorithm to predict the effect of an additive on an enzyme activity. ADDZYME utilizes an ensemble of extremely randomized trees models alongside physicochemical descriptors to make a prediction.</p></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"136 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141338426","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}

引用次数: 0