Journal of Chemical Sciences最新文献_第4页

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":null,"pages":null},"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":null,"pages":null},"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":null,"pages":null},"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":null,"pages":null},"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

High-resolution spectroscopic probing of allowed and forbidden ortho- and para-nuclear spin-isomers of NH3 高分辨率光谱探测 NH3 的允许和禁止正核和对位核自旋异构体

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-13 DOI: 10.1007/s12039-024-02281-7

Indrayani Patra, Soumyadipta Chakraborty, Ardhendu Pal, Biswajit Panda, Manik Pradhan

{"title":"High-resolution spectroscopic probing of allowed and forbidden ortho- and para-nuclear spin-isomers of NH3","authors":"Indrayani Patra, Soumyadipta Chakraborty, Ardhendu Pal, Biswajit Panda, Manik Pradhan","doi":"10.1007/s12039-024-02281-7","DOIUrl":"10.1007/s12039-024-02281-7","url":null,"abstract":"<div><p>Ammonia (NH<sub>3</sub>) is a pyramidal symmetric top molecule with inversion motion and it exists in two distinct nuclear spin isomeric forms, <i>ortho</i>-NH<sub>3</sub> (<i>K</i> = 3n) and <i>para</i>-NH<sub>3</sub> (<i>K</i> ≠ 3n). Here, a pair of electric dipole-allowed [<sup>R</sup>Q(4,3) and <sup>P</sup>P(2,2)] and weak forbidden [<sup>O</sup>P(3,3) and <sup>S</sup>Q(8,1)] transitions of gas-phase NH<sub>3</sub> were probed in the ν<sub>4</sub> fundamental vibrational band occurring at 6.2 <i>µ</i>m mid-IR interference-free spectral region using an external-cavity quantum cascade laser coupled cavity ring-down spectrometer. We have experimentally achieved the ortho-to-para ratio (OPR) of (1.03 ± 0.24) and (1.08 ± 0.14) at room temperature (296 K) for the allowed and forbidden transitions of NH<sub>3</sub>, respectively. Furthermore, our experimental findings confirm that the nuclear spin-symmetry is conserved under the nonreactive perturber-induced collisional processes. This study paves the way to directly probe the nuclear spin-isomers of gas-phase NH<sub>3</sub> and thus may lead to an in-depth understanding of nuclear spin-isomerism associated with various physical and chemical processes.</p><h3>Graphical Abstract</h3><p>This work shows the high-resolution probing of <i>ortho-</i> and <i>para-</i>nuclear spin-isomers of NH<sub>3</sub> in the gas phase at room temperature using quantum cascade laser coupled cavity ring-down spectroscopy at 6.2 <i>µ</i>m mid-IR spectral region.\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":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141347938","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

An oxidative expansion mechanism of isatin-derived imines 靛红衍生亚胺的氧化扩展机制

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-07 DOI: 10.1007/s12039-024-02283-5

Mariana Umba-Erazo, Rodolfo Quevedo

{"title":"An oxidative expansion mechanism of isatin-derived imines","authors":"Mariana Umba-Erazo, Rodolfo Quevedo","doi":"10.1007/s12039-024-02283-5","DOIUrl":"10.1007/s12039-024-02283-5","url":null,"abstract":"<div><p>Sodium borohydride induces the oxidative expansion of the imine derived from isatin and phenylethylamine to form 3-phenethylquinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione. It has been proposed that this transformation occurs by <i>in situ</i> formation of hydroperoxyl anions by a reaction between sodium borohydride and atmospheric oxygen. To contribute to understanding this oxidative expansion, the reaction between the imine derived from isatin and phenylethylamine with hydrogen peroxide was studied in this work. From this reaction, 3-phenethylquinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione was isolated and two by-products were identified: <i>N</i>-phenethyl-2-(3-phenethyl-ureido)-benzamide and methyl(2-(phenethylcarbamoyl)phenyl)carbamate. This article analyses the structure of these by-products and proposes a mechanism that explains the reaction.</p><h3>Graphical abstract</h3><p>It was established that the reaction of the imine derived from isatin and phenylethylamine with hydrogen peroxide produces a mixture of three compounds: 3-phenethylquinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione, <i>N</i>-phenethyl-2-(3-phenethyl-ureido)-benzamide and methyl(2-(phenethylcarbamoyl)phenyl)carbamate. A reaction mechanism is proposed that explains this behaviour\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":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141375128","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

Switching the regio-, stereo- and enantioselectivity in L-proline catalyzed asymmetric Mannich reaction: A case study of H-acceptor and H-donor solvents 在 L-脯氨酸催化的不对称曼尼希反应中转换区域、立体和对映选择性：氢受体和氢供体溶剂的案例研究

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-06-06 DOI: 10.1007/s12039-024-02279-1

Parimal J Maliekal, Arati S Gavali, Priyanka Patel, Purav M. Badani

{"title":"Switching the regio-, stereo- and enantioselectivity in L-proline catalyzed asymmetric Mannich reaction: A case study of H-acceptor and H-donor solvents","authors":"Parimal J Maliekal, Arati S Gavali, Priyanka Patel, Purav M. Badani","doi":"10.1007/s12039-024-02279-1","DOIUrl":"10.1007/s12039-024-02279-1","url":null,"abstract":"<p>We report the detailed mechanistic insights of L-proline catalyzed, solvent-controlled, regioselective Mannich reaction. Different solvation models were employed to understand the formation of critical intermediates. The seminal difference in the nature of H-acceptor solvents and H-donor solvents leads to variation in the attachment site on the reactant molecule. Our calculations suggest that the H-acceptor solvent exhibits selective non-covalent interaction with <i>α</i>-hydrogen atoms of the iminium group, facilitating the reactivity at the more hindered site, which results in the formation of a branched isomer. On the other hand, the H-donor solvent preferentially binds to the carboxylate group, thus enabling the reactivity to proceed from the less hindered carbon chain, leading to a linear isomer. The above distinct interactions force a regioselective generation of enamines. Thus, the iminium ion's site-specific solvent interaction has been observed to cause a switch in the regioselectivity. These enamines subsequently react with cyclic ketone to produce Mannich base with excellent enantioselectivity (>99%ee).</p>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141376847","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

A nano-molar sensitive fluorescence sensor for cucurbit[7]uril 一种纳米摩尔灵敏度的葫芦[7]脲荧光传感器

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-29 DOI: 10.1007/s12039-024-02285-3

Karuppasamy Karpagalakshmi, Ramesh Prakash, Govindaraj Usha, Pavitra Rajendran, Lakshminarayanan Piramuthu, Narayanan Selvapalam

{"title":"A nano-molar sensitive fluorescence sensor for cucurbit[7]uril","authors":"Karuppasamy Karpagalakshmi, Ramesh Prakash, Govindaraj Usha, Pavitra Rajendran, Lakshminarayanan Piramuthu, Narayanan Selvapalam","doi":"10.1007/s12039-024-02285-3","DOIUrl":"10.1007/s12039-024-02285-3","url":null,"abstract":"<div><p>Cucurbit[<i>n</i>]urils (CB[<i>n</i>], <i>n</i> = 5–8) are the most important class of host molecules that are widely applied in various important applications. Until now, no sensitive sensor has been developed exclusively for detecting cucurbiturils. Here, we have utilized the supramolecular assembly of acriflavine and graphene oxide (ACF-GO) as a fluorescence sensor for the detection of cucurbituril family members such as CB[5], CB[6] and CB[7] with the discrimination of fluorescence intensities. Among them, CB[7] displayed the highest sensitivity, which can be detected as low as nano-molar concentration, and that allowed us to make a facile fluorescence method of detection for CB[7] and other CBs.</p><h3>Graphical abstract</h3><p>Supramolecular assembly of acriflavine on the graphene oxide turn-off the fluorescence of acriflavine and upon interaction with cucurbit[7]uril, that released the acriflavine to the solution and turn-on the fluorescence, which allowed to detect the CB[7] to the lowest of nano-molar concentration.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141170533","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