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L-Proline assisted expeditious and efficient methodology for the preparation of 2-amino-3-cyanopyridines under aqueous conditions l -脯氨酸辅助制备2-氨基-3-氰吡啶的快速高效方法
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-24 DOI: 10.1007/s12039-023-02189-8
Priyanka K Bhadke, Yatin U Gadkari, Simren S Salim, Liklesha B Masram, Vikas N Telvekar
{"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":"135 3","pages":""},"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}
引用次数: 0
Thiazolamide derivatives containing diphenyl ethers moiety: design, synthesis, fungicidal activity and docking study 含二苯醚部分的噻唑胺衍生物:设计、合成、杀真菌活性及对接研究
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-24 DOI: 10.1007/s12039-023-02184-z
Zhongzhong Yan, Yusheng Gao, Ziyu Yang, Bolin Yu, Di Zhao, Yuefeng Li, Lei Cao, Mengyao Qin, Mengmeng Li, Feng Jin
{"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":"135 3","pages":""},"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}
引用次数: 0
Synthesis, X-ray structural characterization, and electrochemical investigations on a semiconducting Ni(II) dithiolate with tris(1,10-phenanthroline)nickel(II) as counter-cation 以三(1,10-菲罗啉)镍(II)为反阳离子的半导体镍(II)二硫代酸盐的合成、x射线结构表征和电化学研究
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-24 DOI: 10.1007/s12039-023-02179-w
Arghya Dutta, Abhinandan Mahanta, Subhra Jyoti Panda, Soumya Biswas, Vinayak B Kamble, Chandra Shekhar Purohit, SK Jasimuddin, Rajarshi Ghosh
{"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)<sub>3</sub>][Ni(L)<sub>2</sub>]<sub>2</sub>.CH<sub>2</sub>Cl<sub>2</sub> (<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)<sub>3</sub>]<sup>2+</sup> and [Ni(L)<sub>2</sub>]. Moreover, the reaction protocol for the synthesis of the title complex by the addition of <i>o</i>-phen to [Ni(L)<sub>2</sub>] 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)<sub>3</sub>][Ni(L)<sub>2</sub>]<sub>2</sub>.CH<sub>2</sub>Cl<sub>2</sub> (<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)<sub>3</sub>]<sup>2+</sup> and [Ni(L)<sub>2</sub>]. <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":"135 3","pages":""},"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}
引用次数: 0
Computational study of NO + CO reaction on Pd(111) surface: effect of lattice sites on the adsorption and reactivity Pd(111)表面NO + CO反应的计算研究:晶格位置对吸附和反应性的影响
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-24 DOI: 10.1007/s12039-023-02178-x
Nayanthara K. Jayadev, Sudipta Roy, Ashwani K Tiwari
{"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, N<sub>2</sub> formation from N-N recombination, CO<sub>2</sub> formation, N<sub>2</sub>O formation, and N<sub>2</sub>O 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 N<sub>2</sub>O decomposition were identified as the reaction pathways for N<sub>2</sub> 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 N<sub>2</sub> 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":"135 3","pages":""},"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}
引用次数: 0
Iron-promoted environmentally benign construction of 2-iodo aroylguanidines and 2-iodo aroyltetrazoles 铁促进2-碘芳基胍和2-碘芳基四唑的环保构建
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-24 DOI: 10.1007/s12039-023-02188-9
Ratna Babu Gunturu, Prasanna Babu Racheeti, Srinivasa Rao Pinapati, Anitha Kowthalam, Ramana Tamminana, Rameshraju Rudraraju
{"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 Fe<sub>2</sub>(SO<sub>4</sub>)<sub>3</sub>. H<sub>2</sub>O/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":"135 3","pages":""},"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}
引用次数: 0
A novel and convenient approach toward the synthesis of Rizatriptan 一种合成利扎曲坦的新方法
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-24 DOI: 10.1007/s12039-023-02180-3
Pankaj R Chaudhari, Nandu B Bhise, Girij P Singh, Varadaraj Bhat, Gautham G Shenoy, Rohidas Sulake
{"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":"135 3","pages":""},"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}
引用次数: 0
Synthesis of acid-base bi-functionalized multiwalled carbon nanotube using supercritical carbon dioxide 超临界二氧化碳合成酸碱双官能化多壁碳纳米管
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-23 DOI: 10.1007/s12039-023-02182-1
Maria Cristina Macawile, Joseph Auresenia
{"title":"Synthesis of acid-base bi-functionalized multiwalled carbon nanotube using supercritical carbon dioxide","authors":"Maria Cristina Macawile,&nbsp;Joseph Auresenia","doi":"10.1007/s12039-023-02182-1","DOIUrl":"10.1007/s12039-023-02182-1","url":null,"abstract":"<div><p>A novel approach to surface modification of carbon-based nanomaterials using supercritical fluid was used in the synthesis of an acid-base bi-functionalized multiwalled carbon nanotubes (MWCNT). The oxidized thiol and amine groups were incorporated in series using supercritical CO<sub>2</sub> at T=55 °C, P=9MPa, and t=1h. Successful functionalization was confirmed using Thermogravimetric analysis (TGA), Fourier transform infrared (FTIR), Field emission scanning electron microscopy–energy dispersive x-ray (FESEM-EDX), Time-of-flight secondary ion mass spectrometry (TOF-SIMS), X-ray powder diffraction (XRD), and Brunauer–Emmett-Teller (BET). ScCO<sub>2</sub> functionalization was used to produce a bifunctional carbon-based material that maintained its structural integrity even after the addition of two incompatible functional groups on MWCNT.</p><h3>Graphical abstract</h3><p>The use of supercritical CO<sub>2</sub> results in the synthesis of an acid-base bifunctionalized MWCNT. To graft the sulfonic and amine functional groups on MWCNT, 3-mercaptopropyltrimethoxysilane oxidized with H<sub>2</sub>O<sub>2</sub> and 3-aminopropyltrimethoxysilane were utilized. This green surface modification method can replace any of the time-consuming, tedious, and solvent-waste-producing steps of conventional mixing.</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":"135 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4898699","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 of coumarin-linked naphthoquinone fused pyrrole derivatives by HFIP-mediated multicomponent reaction hfip介导多组分反应合成香豆素连接萘醌融合吡咯衍生物
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-23 DOI: 10.1007/s12039-023-02185-y
Ujjain Chaurasia, Tasneem Parvin
{"title":"Synthesis of coumarin-linked naphthoquinone fused pyrrole derivatives by HFIP-mediated multicomponent reaction","authors":"Ujjain Chaurasia,&nbsp;Tasneem Parvin","doi":"10.1007/s12039-023-02185-y","DOIUrl":"10.1007/s12039-023-02185-y","url":null,"abstract":"<div><p>A straightforward and effective method for synthesizing coumarin-linked pyrrole derivatives fused with naphthoquinone has been reported by the one-pot reaction of aryl glyoxal, 4-hydroxycoumarin and 2-amino-1,4-naphthoquinone in hexafluoroisopropanol (HFIP) under reflux conditions. The main features of this methodology are simple reaction conditions, no use of metal or additional catalyst, less reaction time, use of recrystallization technique for purification, avoid of column chromatography, good yields of the products, creation of three new bonds (2 C-C and 1 C-N) in one-pot and occurrence of three biologically import moieties namely pyrrole, naphthoquinone and coumarin in the product. Spectroscopic techniques such as FTIR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and HRMS were used to characterize all of our synthesized products. To further confirm the structure of the product, single crystal XRD of one compound was recorded.</p><h3>Graphical Abstract</h3><p>A convenient and step-economical methodology has been described for the synthesis of coumarin-linked pyrrole derivatives fused with naphthoquinone from readily available starting materials such as aryl glyoxal, 4-hydroxycoumarin and 2-amino1,4-naphthoquinone by HFIP mediated multicomponent reaction.\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":"135 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4896393","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
Sequential bond energy, binding energy, and structures of ({mathrm{bf Be}}^{+}cdot {left({mathrm{bf H}}_{2}right)}_{1-3}) complexes 顺序键能,结合能和({mathrm{bf Be}}^{+}cdot {left({mathrm{bf H}}_{2}right)}_{1-3})配合物的结构
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-20 DOI: 10.1007/s12039-023-02186-x
Jamal N Dawoud
{"title":"Sequential bond energy, binding energy, and structures of ({mathrm{bf Be}}^{+}cdot {left({mathrm{bf H}}_{2}right)}_{1-3}) complexes","authors":"Jamal N Dawoud","doi":"10.1007/s12039-023-02186-x","DOIUrl":"10.1007/s12039-023-02186-x","url":null,"abstract":"<div><p>The binding energy and structures of the Be cations with H<sub>2</sub> molecules are studied theoretically at the MP2/aug-cc-pVTZ method level. The structures of the <span>({Be}^{+}cdot {left({H}_{2}right)}_{1-3})</span> complexes are determined. A tee and a vee-shaped structure are obtained for mono- and di-ligated complexes. Trigonal prism geometry is discovered in the tri-ligated complex. The sequential bond energies of the <span>({Be}^{+}cdot {left({H}_{2}right)}_{1-3})</span> complexes are also examined. The variation in the trend in sequential bond dissociation energies that have been observed may be due to variations in the electrostatic interaction energies, electronic charge transfer, and repulsive forces between the H<sub>2</sub> ligands in these complexes.</p><h3>Graphical abstract</h3><p>The figure represents the potential energy surface (PES) of the interaction between the Be<sup>+</sup> ion and hydrogen molecule, H<sub>2</sub>, at\u0000different polar angle, θ.. Our results show that the Be<sup>+</sup>,H<sub>2</sub> complex exhibits a T configuration in which the cation is vertically\u0000directed a long the mid bond length of H<sub>2</sub> molecule. The PES diagram has a potential well depth at around - 6.0 kcal/mol.</p><figure><div><div><div><picture><img></picture></div></div></div></figure></div>","PeriodicalId":50242,"journal":{"name":"Journal of Chemical Sciences","volume":"135 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4799427","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 lanthanide cluster formed by fixing atmospheric CO2 to carbonate: a molecular magnetic refrigerant and photoluminescent material 将大气中的二氧化碳固定在碳酸盐上形成的镧系元素团簇:一种分子磁性制冷剂和光致发光材料
IF 1.7 4区 化学
Journal of Chemical Sciences Pub Date : 2023-06-20 DOI: 10.1007/s12039-023-02176-z
Jayanta Kr. Nath, Ritupan Borah
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引用次数: 1
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