Journal of Chemical Sciences最新文献

{"title":"Detection of ultrafast solvent dynamics employing a streak camera","authors":"J. Mondal, N. C. Maity, R. Biswas","doi":"10.1007/s12039-023-02208-8","DOIUrl":"https://doi.org/10.1007/s12039-023-02208-8","url":null,"abstract":"","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84946230","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":"Role of pore size on the photocatalytic dilapidation of organic pollutant SRB in mesoporous In2S3","authors":"Nisha N. Chandran, R. Jayakrishnan, R. Abraham","doi":"10.1007/s12039-023-02193-y","DOIUrl":"https://doi.org/10.1007/s12039-023-02193-y","url":null,"abstract":"","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86223258","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":"A highly efficient and green method for catalyzing the Hantzsch reaction under solvent-free conditions using a seashell/Kaolin calcined system","authors":"Mohamed-Zakaria Stiti,&nbsp;Tahir Habila,&nbsp;Ammar Khaled,&nbsp;Mourad Bouhedja,&nbsp;Jean-Jacques Pireaux,&nbsp;Smail Khelili","doi":"10.1007/s12039-023-02190-1","DOIUrl":"10.1007/s12039-023-02190-1","url":null,"abstract":"<div><p>A green method for synthesizing 1,4-dihydropyridines (<b>1a-j</b>) by a one-pot reaction of various aldehydes, ethyl acetoacetate, and ammonium carbonate, catalyzed by a seashell and kaolin powders, mixed and calcined at 500 and 800 °C, under solvent-free conditions, has been developed. The catalyst was characterized by physicochemical techniques, namely, X-ray diffraction (XRD), electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). The mixture composed of 20% seashell and 80% Kaolin (Q3-500), calcined at 500 °C, gave the best results (78 to 96% yields). Q3-500 separation from the reacting medium was carried out by filtration and reused several times with a slight decrease in yields. Compared with other conventional methods, the present method is inexpensive and offers advantages, namely: the catalyst is eco-friendly, recyclable, and gives high yields with shorter reaction time.</p><h3>Graphical Abstract</h3><p>A seashell/Kaolin calcined system (20/80) at 500°C was elaborated to catalyze the Hantzsch reaction under solvent-free conditions. Using Q3-500 six times gave dihydropyridines with excellent yields with a slight loss of activity. The improvement of the catalytic properties of the kaolin surface is due to the increase of cationic content.</p>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12039-023-02190-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4341646","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":"Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules","authors":"Rajat K Chaudhuri,&nbsp;Sudip Chattopadhyay","doi":"10.1007/s12039-023-02183-0","DOIUrl":"10.1007/s12039-023-02183-0","url":null,"abstract":"<div><p>Structure <i>vis-à-vis</i> the stability of mono- and poly-atomic buckminsterfullerene (C<span>(_{60})</span>) complexes are capable of providing intrigue information about these systems. To obtain an insight of these complexes, geometrical parameters of fullerene encapsulated noble gas elements (He, Ne and Ar) and poly-atomic molecules (H<span>(_2)</span>, H<span>(_2)</span>O, NH<span>(_3)</span> and CH<span>(_4)</span>) are computed at the restricted Hartree-Fock (RHF) as well as density functional (DFT) at the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theories. Ellipticity values estimated from <i>mean maximal and mean minimal</i> diameters of these endohedrals are found to be <span>(sim)</span>0.2 which indicate that these complexes are of spheroidal shape. It is further observed that the fullerene ring is resilient to deformation and the structural parameters of these systems depend more on the method than the embedded system. Binding energies of these complexes are computed at the RHF, DFT, second order Möller-Plesset perturbation (MP2), spin-component scaled (SCS) MP2 and coupled-cluster with single and double excitation (CCSD) level of theories to assess electron correlation effects on the stability of these endohedrals. Resulted energies from the RHF procedure are found to be positive (energetically unstable), whereas those yielded by MP2 and SCS-MP2 procedures predict these endohedrals to be stable. CCSD calculations also exhibit similar trend except for H<span>(_2)</span>O complex. Binding energies obtained using RHF, MP2, SCS-MP2 and CCSD procedures with correlation consistent polarized basis indicate a strong correlation between the basis set and the stability of these endohedral complexes.</p></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4341642","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":"L-Proline assisted expeditious and efficient methodology for the preparation of 2-amino-3-cyanopyridines under aqueous conditions","authors":"Priyanka K Bhadke,&nbsp;Yatin U Gadkari,&nbsp;Simren S Salim,&nbsp;Liklesha B Masram,&nbsp;Vikas N Telvekar","doi":"10.1007/s12039-023-02189-8","DOIUrl":"10.1007/s12039-023-02189-8","url":null,"abstract":"<div><p>Here, the use of L-proline as a catalyst is a quick and efficient reaction profile for the one-pot synthesis of a number of 2-amino-3-cyanopyridine derivatives from malononitrile, aromatic aldehyde, acetophenone, and ammonium acetate at 60 °C, utilizing water as a solvent produces final products with a good yield are disclosed. This process has the advantages of a quick routine, large yields, environment-friendly, broad substrate scope tolerance, catalyst recyclability, simple workup processes, etc.</p><h3>Graphical abstract</h3><p><b>SYNOPSIS</b> A rapid and clean reaction profile for the one-pot synthesis of a series of 2-amino-3-cyanopyridine derivatives using an L-proline catalyst has been disclosed here. The multicomponent reaction of aldehyde, malononitrile, ketone, and ammonium acetate using water as a solvent at 60 °C gives final products in good yield. The current protocol has several advantages, such as broad substrate scope tolerance, shorter reaction times, environmentally benign approach, catalyst recyclability, simple and easy workup procedures, etc. Further, the catalyst was recycled (up to 4 cycles) without compromising the yield of the final products.</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4938261","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":"Thiazolamide derivatives containing diphenyl ethers moiety: design, synthesis, fungicidal activity and docking study","authors":"Zhongzhong Yan,&nbsp;Yusheng Gao,&nbsp;Ziyu Yang,&nbsp;Bolin Yu,&nbsp;Di Zhao,&nbsp;Yuefeng Li,&nbsp;Lei Cao,&nbsp;Mengyao Qin,&nbsp;Mengmeng Li,&nbsp;Feng Jin","doi":"10.1007/s12039-023-02184-z","DOIUrl":"10.1007/s12039-023-02184-z","url":null,"abstract":"<div><p>Some thiazolamide derivatives containing diphenyl ether moiety were designed, synthesized, and studied for their antifungal activity and cell cytotoxicity. Of these, several compounds <b>II</b> possessed excellent activity against <i>Rhizoctonia solani</i>, which was better than that of boscalid and comparable to thifluzamide. Besides, the cytotoxicity test showed that the optimal compound <b>IIf</b> had lower cytotoxicity than thifluzamide in general. Further, molecular docking could give a reasonable explanation for the high activity of the target compounds. The above results indicated that thiazolamide derivatives containing diphenyl ether moiety are valuable for in-depth study to obtain high-efficiency and low-toxicity green pesticides.</p><h3>Graphical abstract</h3><p>A series of new thiazolamide derivatives containing diphenyl ether moiety were designed and synthesized. The biological evaluation indicated optimal compound <b>IIf</b> displayed not only high fungicidal activity but also lower cytotoxicity. Besides, molecular docking gave a reasonable explanation for the high activity of the target compounds. \u0000</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12039-023-02184-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4942796","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":"Synthesis, X-ray structural characterization, and electrochemical investigations on a semiconducting Ni(II) dithiolate with tris(1,10-phenanthroline)nickel(II) as counter-cation","authors":"Arghya Dutta,&nbsp;Abhinandan Mahanta,&nbsp;Subhra Jyoti Panda,&nbsp;Soumya Biswas,&nbsp;Vinayak B Kamble,&nbsp;Chandra Shekhar Purohit,&nbsp;SK Jasimuddin,&nbsp;Rajarshi Ghosh","doi":"10.1007/s12039-023-02179-w","DOIUrl":"10.1007/s12039-023-02179-w","url":null,"abstract":"<div><p>An ion-pair complex [Ni(<i>o</i>-phen)₃][Ni(L)₂]₂.CH₂Cl₂ (<b>1</b>) [L = 1,2-diphenylethylene-1,2-dithiolate, <i>o</i>-phen = 1,10-phenanthroline] has been synthesized and X-ray crystallographically characterized. The solution structure of <b>1</b>, as derived from cyclic voltammetry, conforms well to the solid-state molecular structure. The redox peaks obtained from the electrochemical analysis of <b>1</b> are to some extent a combination of the peaks obtained individually for [Ni(<i>o</i>-phen)₃]²⁺ and [Ni(L)₂]. Moreover, the reaction protocol for the synthesis of the title complex by the addition of <i>o</i>-phen to [Ni(L)₂] is analyzed electrochemically. <b>1</b> conducts electricity in solid-state. The electrical conductivity varied on varying temperatures from 308 K (35 °C) to 423 K (150 °C). The compound is found to be thermally unstable after 150 °C.</p><h3>Graphical abstract</h3><p>An ion-pair complex [Ni(<i>o</i>-phen)₃][Ni(L)₂]₂.CH₂Cl₂ (<b>1</b>) [L = 1,2-diphenylethylene-1,2-dithiolate] has been synthesized and characterized by X-ray crystallography. On electrochemical characterization in solution, the redox peaks (reduction) obtained from the cyclic voltammetry of <b>1</b> are found to be a combination of the peaks obtained individually for [Ni(<i>o</i>-phen)₃]²⁺ and [Ni(L)₂]. <b>1</b> also conducts electricity in a solid state like a semiconducting material.\u0000</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4938322","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 study of NO + CO reaction on Pd(111) surface: effect of lattice sites on the adsorption and reactivity","authors":"Nayanthara K. Jayadev,&nbsp;Sudipta Roy,&nbsp;Ashwani K Tiwari","doi":"10.1007/s12039-023-02178-x","DOIUrl":"10.1007/s12039-023-02178-x","url":null,"abstract":"<div><p>The NO + CO reaction is considered a prototype reaction that portrays the abatement of NOx, the primary pollutant from automobile exhausts, catalyzed by metals like Pd, Pt, and Rh. The detailed mechanism of this reaction on the Pd(111) surface was devised by taking into account all probable elementary reactions with the aid of density functional theory calculations. The reaction steps under consideration include NO dissociation, N₂ formation from N-N recombination, CO₂ formation, N₂O formation, and N₂O dissociation, respectively. The adsorption energies, reaction energies, and activation energy barriers were calculated for all the elementary steps of the reaction. Depending on the lattice site, over which the intermediates of the elementary steps get adsorbed, adsorption energies vary significantly. Both N-N recombination and N₂O decomposition were identified as the reaction pathways for N₂ formation. The NO dissociation step could be regarded as the rate-determining step, bearing the highest activation energy barrier among all the elementary reactions. The reactivity of this step has been shown to increase with an increase in the surface temperature. It was also observed that N₂ formation from N-N recombination controls the overall reaction rate to a certain extent. The influence of different Pd facets on NO dissociation was scrutinized, and it was found that (100) facet exhibits a lower activation energy barrier than (111) metal surface. The higher activity of (100) surface was explained with the help of the density of states plots.</p><h3>Graphical abstract</h3><p>The model reaction NO + CO has been studied in detail on Pd (111) surface to understand Three Way Catalytic (TWC) converters. NO dissociation step was found to be the RDS. The surface temperature has been shown to affect the reactivity of the RDS. Pd(100) could be used for better performance.\u0000</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4936757","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":"Iron-promoted environmentally benign construction of 2-iodo aroylguanidines and 2-iodo aroyltetrazoles","authors":"Ratna Babu Gunturu,&nbsp;Prasanna Babu Racheeti,&nbsp;Srinivasa Rao Pinapati,&nbsp;Anitha Kowthalam,&nbsp;Ramana Tamminana,&nbsp;Rameshraju Rudraraju","doi":"10.1007/s12039-023-02188-9","DOIUrl":"10.1007/s12039-023-02188-9","url":null,"abstract":"<div><p>An efficient approach to access 2-iodo aroylguanidines and 2-iodo aroyltetrazoles starting from readily accessible thioureas has been established. Furthermore, desulphurisation process has been identified by Iron catalysis at 50 °C. This is the first example of the synthesis of 2-iodo aroylguanidines and 2-iodo aroyltetrazoles involving Iron catalysis in the presence of a green solvent. Hence, the reaction is in line with the requirements of green chemistry by virtue of mild conditions, environmentally benign, short reaction time, and good selectivity.\u0000</p><h3>Graphical abstract</h3><p>We have demonstrated the multifaceted of a homogeneous Fe₂(SO₄)₃. H₂O/DMF system for constructing 2-iodo aroylguanidines and 2-iodo aroyltetrazoles starting in one pot <i>via</i> oxidative desulfurization approach from easy-to-prepare starting materials. Because of rapid access to highly substituted <i>N</i>-containing heterocycles by these approaches and the occurrence of these heterocycles in natural products and active pharmaceutical ingredients, we hope these one-pot methods will hold great potential.</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12039-023-02188-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5283989","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":"A novel and convenient approach toward the synthesis of Rizatriptan","authors":"Pankaj R Chaudhari,&nbsp;Nandu B Bhise,&nbsp;Girij P Singh,&nbsp;Varadaraj Bhat,&nbsp;Gautham G Shenoy,&nbsp;Rohidas Sulake","doi":"10.1007/s12039-023-02180-3","DOIUrl":"10.1007/s12039-023-02180-3","url":null,"abstract":"<div><p>Given article describes the synthesis of 5-HT1 agonist rizatriptan <i>via</i> the construction of an indole ring on 3-Methyl-4-nitrobenzoic acid methyl ester by Leimgruber-Batcho reaction. The indole intermediate obtained is then further converted to rizatriptan, a triptan-class compound. Using simple, facile and an efficient methodology, rizatriptan was prepared.</p><h3>Graphical abstract</h3><p>\u0000The construction of the indole ring was carried out on 3-methyl-4-nitrobenzoic acid methyl ester. The indole intermediate obtained was then treated with Oxalyl chloride to get an oxoacetyl indole carboxylate intermediate. The Intermediate obtained was then further converted to rizatriptan.</p><figure><div><div><div><picture><img></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12039-023-02180-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5283991","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}