European journal of chemistry (Print)最新文献_第7页

Critical assessment of smart calculation-based spectroscopy versus chemometric-assisted methods: Application to combined antibiotic formulations 基于智能计算的光谱学与化学计量辅助方法的临界评估：在联合抗生素制剂中的应用

European journal of chemistry (Print) Pub Date : 2022-06-30 DOI: 10.5155/eurjchem.13.2.214-223.2236

H. A. Abdullatif, A. Michael, Y. A. Trabik, Miriam F. Ayad

{"title":"Critical assessment of smart calculation-based spectroscopy versus chemometric-assisted methods: Application to combined antibiotic formulations","authors":"H. A. Abdullatif, A. Michael, Y. A. Trabik, Miriam F. Ayad","doi":"10.5155/eurjchem.13.2.214-223.2236","DOIUrl":"https://doi.org/10.5155/eurjchem.13.2.214-223.2236","url":null,"abstract":"This work describes a comparative study of two multivariate chemometric and univariate spectrophotometric methods for the determination of a ternary drug mixture containing oxytetracycline HCl, bromhexine HCl, and lidocaine HCl. All methods show high sensitivity and similar linearity range. Meanwhile, the chemometric method has the advantage of higher accuracy, higher specificity and better regression parameters. The two spectrophotometric methods are constant multiplication coupled with spectrum subtraction and successive ratio subtraction coupled with spectrum subtraction while the chemometric method used partial least square and principal component regression models. In addition, a spiking technique was used to increase the concentration of bromhexine HCl in the dosage form, allowing its determination despite its low contribution. Methods were successfully applied in the dosage form Oxyclear® veterinary injection in pure powder as well as in its pharmaceutical formulation. Statistical comparison showed no significant difference between the developed methods and the reference method.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46234595","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular dynamics of fibric acids. 纤维酸的分子动力学。

European journal of chemistry (Print) Pub Date : 2022-06-01 Epub Date: 2022-06-30 DOI: 10.5155/eurjchem.13.2.186-195.2275

Chad Miller, Steven Schildcrout, Howard Mettee, Ganesaratnam Balendiran

{"title":"Molecular dynamics of fibric acids.","authors":"Chad Miller, Steven Schildcrout, Howard Mettee, Ganesaratnam Balendiran","doi":"10.5155/eurjchem.13.2.186-195.2275","DOIUrl":"https://doi.org/10.5155/eurjchem.13.2.186-195.2275","url":null,"abstract":"1H- and 13C-NMR chemical shifts were measured for four fibric acids (bezafibrate, clofibric acid, fenofibric acid, and gemfibrozil), which are lipid-lowering drugs. Correlation is found with DFT-computed chemical shifts from the conformational analysis. Equilibrium populations of optimized conformers at 298 K are very different when based on computed Gibbs energies rather than on potential energies. This is due to the significant entropic advantages of extended rather than bent conformational shapes. Abundant conformers with intramolecular hydrogen bonding via five-member rings are computed for three fibric acids, but not gemfibrozil, which lacks suitable connectivity of carboxyl and phenoxy groups. Trends in computed atom-positional deviations, molecular volumes, surface areas, and dipole moments among the fibric acids and their constituent conformations indicate that bezafibrate has the greatest hydrophilicity and fenofibric acid has the greatest flexibility. Theoretical and experimental comparison of chemical shifts of standards with sufficient overlap of fragments containing common atoms, groups, and connectivity may provide a reliable minimal set to benchmark and generate leads.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":"13 2","pages":"186-195"},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9387361/pdf/nihms-1824603.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40645625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solvatochromism and ZINDO-IEFPCM solvation study on NHS ester activated AF514 and AF532 dyes: Evaluation of the dipole moments NHS酯活化AF514和AF532染料的溶剂化色度和ZINDO-IEFPCM溶剂化研究：偶极矩的评估

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.8-19.2123

M. Patil, M. G. Kotresh, T. S. Tilakraj, S. Inamdar

{"title":"Solvatochromism and ZINDO-IEFPCM solvation study on NHS ester activated AF514 and AF532 dyes: Evaluation of the dipole moments","authors":"M. Patil, M. G. Kotresh, T. S. Tilakraj, S. Inamdar","doi":"10.5155/eurjchem.13.1.8-19.2123","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.8-19.2123","url":null,"abstract":"In this study, the solvatochromic effect on the photophysical properties of Alexa Fluor 514 (AF514) and Alexa Fluor 532 (AF532) fluorescent dyes is examined experimentally and computationally. To explore the solvatochromism and dipole moments, the steady-state absorption and fluorescence spectra of the dyes were measured in a series of organic solvents. Various solvent correlation models, like Bilot-Kawski, Lippert-Mataga, Bakhshiev, Kawski-Chamma-Viallet, and Reichardt microscopic solvent polarity parameters, were adapted to determine the dipole moments in their ground and excited states. For the computational investigation, the ground and excited-state geometries are optimized using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively, in vacuum. Furthermore, semiempirical ZINDO with the IEF-PCM model is used to evaluate the absorption transition energies of these dyes, which are comparatively studied in various solvent polarity along with experimental data. Additionally, the highest occupied molecular orbital energies (HOMO) and lowest unoccupied molecular orbital energies (LUMO), chemical softness, chemical hardness, energy gap, chemical potential, electronegativity, and molecular electrostatic potential (MEP) were estimated using DFT calculations at the CAM-B3LYP/6-311G(d,p) level, in gas phase. The experimental and computational results reveal that the singlet excited state dipole moment is greater than that of the ground state for the molecules considered. The angle between ground- and singlet excited-state dipole moments are found to be 0.50 and 0.49° making them almost parallel to each other. The natural bond orbital analysis (NBO) has been employed to investigate the stability of the molecule, inter- and intra-hyper-conjugative interactions and charge delocalization within the molecule.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41525261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Efficient, environment friendly and regioselective synthetic strategy for 2/3-substituted-8,8-dimethyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-ones and their structure elucidation 2/3取代-8,8-二甲基-8,9-二氢吡唑并[1,5-a]喹唑啉-6（7H）酮的高效、环保、区域选择性合成策略及其结构鉴定

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.41-48.2168

Susma Das, Labet Bankynmaw Marpna, J. Vishwakarma

{"title":"Efficient, environment friendly and regioselective synthetic strategy for 2/3-substituted-8,8-dimethyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-ones and their structure elucidation","authors":"Susma Das, Labet Bankynmaw Marpna, J. Vishwakarma","doi":"10.5155/eurjchem.13.1.41-48.2168","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.41-48.2168","url":null,"abstract":"An efficient and regioselective synthetic reaction friendly to the environment has been described to synthesize various derivatives of pyrazolo[1,5-a]quinozolinone. Condensation of aminopyrazole (4a-m) with formylated dimedone (3) in the presence of KHSO4, under ultrasonic irradiation furnished 2/3-substituted 8,8-dimethyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one (6a-m). This is a clean reaction, giving excellent yields with short reaction time. The structures were elucidated with the help of spectral and analytical data. X-ray crystallographic studies of a model compound 6a ascertained its structural configuration, crystal data for C12H12BrN3O (M =294.152 g/mol): Triclinic, space group P-1 (no. 2), a = 5.872(4) Å, b = 10.870(8) Å, c = 19.523(15) Å, α = 90.013(10)°, β = 90.009(11)°, γ = 93.838(11)°, V = 1243.3(16) Å3, Z = 4, T = 296.15 K, μ(Mo Kα) = 3.293 mm-1, Dcalc = 1.571 g/cm3, 37271 reflections measured (4.18° ≤ 2Θ ≤ 52.7°), 5073 unique (Rint = 0.2404, Rsigma = 0.2366) which were used in all calculations. The final R1 was 0.0596 (I≥2σ(I)) and wR2 was 0.1759 (all data).","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47075673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study of the antioxidant potential, polyphenol content, and mineral composition of Cordyla pinnata, a plant for food and medicinal use of the Senegalese pharmacopoeia 研究了塞内加尔药典上的一种食品和药用植物——夏虫草的抗氧化潜力、多酚含量和矿物质组成

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.56-62.2182

Pape Issakha Dieye, Thierno Mouhamed Wane, Elhadj Ousmane Faye, Rokhaya Gueye, A. Diop, B. Ndiaye, Y. Diop, S. Sarr

{"title":"Study of the antioxidant potential, polyphenol content, and mineral composition of Cordyla pinnata, a plant for food and medicinal use of the Senegalese pharmacopoeia","authors":"Pape Issakha Dieye, Thierno Mouhamed Wane, Elhadj Ousmane Faye, Rokhaya Gueye, A. Diop, B. Ndiaye, Y. Diop, S. Sarr","doi":"10.5155/eurjchem.13.1.56-62.2182","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.56-62.2182","url":null,"abstract":"Oxidative stress, caused by reactive oxygen species, is known to cause oxidation of biomolecules, leading to cell damage and oxidation of important enzymes, resulting in an unstable pathophysiological state. The antioxidant capacity of leaves, stems, and roots of Cordyla pinnata was determined by measuring the inhibition of the absorbance of 2,2-diphenyl-1-picryl-hydrazyl (DPPH) and 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radicals by spectrophotometry. The polyphenol contents were determined with the same technique. The mineral contents were evaluated by atomic absorption spectrometry. The strongest inhibition of the DPPH radical after that of the control antioxidant (IC50 = 0.014 mg/mL) was obtained with the ethyl acetate fraction of the leaf hydroethanolic extract (IC50 = 0.201 mg/mL). For ABTS, the ethyl acetate fraction of the stem extract was more active (IC50 = 0.884×10-3 mg/mL) than the other extracts and ascorbic acid (IC50 = 0.915×10-3 mg/mL). The polyphenol content of the leaves, stems and roots extracts is between 66.33 and 142.67; 55.33 and 69.33; 67.67 and 116.00 EAT/g of dry extract, respectively. The contents of Fe, Na, Zn, K, Mg, and Ca are 0.0005, 0.0006, 0.0020, 0.0897, 0.0247, and 0.0273% for leaves, respectively. They are 0.0001, 0.0010, 0.0015, 0.0557, 0.0131, and 0.1357% for the stems, respectively. The mineral contents of the roots in the same order are 0.0002, 0.0013, 0.0013, 0.0140, 0.0096, and 0.0267%. Strong inhibition of free radicals and the chemical composition of various plant materials would justify the use of C. pinnata in the management of certain pathologies and nutritional deficiencies.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45724407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers 单壁碳纳米管和纤维素生物纤维作为5-氟尿嘧啶抗癌药物载体的理论研究

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.69-77.2188

Eshraq Ahmed Abdullah

{"title":"Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers","authors":"Eshraq Ahmed Abdullah","doi":"10.5155/eurjchem.13.1.69-77.2188","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.69-77.2188","url":null,"abstract":"Chemotherapy is one of the most valuable and widely available option in cancer treatment. However, a method of delivering the drug to achieve a therapeutic effect still a considerable challenge. Therefore, this study seeks to identify the non-bonding interaction of 5-fluorouracil anticancer drug with a single walled carbon nanotube and a Cellulose bio-fiber using density functional theory and molecular mechanics simulations. To do that, adsorption locator and DMol3 modules were utilized to determine the electronic and optical properties of carriers before and after adsorption processes. The interaction energies indicate that the 5-fluorouracil molecule can physically adsorb and the optimized geometries are stable. The charge transfer occurs between N4-H10 bond of the 5-fluorouracil molecule and the cellulose carrier by a synergistic effect of hydrogen bond formation and van der Waals forces. This effect smoothly transforms into van der Waals interactions by O3, N4, and N5 atoms in the case of single-walled carbon nanotubes. There is a clear difference in the absorption peak and a significant narrowing of the molecular energy gap of a cellulose complex because of the shifting of the electron accepting center to a drug molecule. The conductor-like screening model shows the affinity of the complexes toward hydrogen bond acceptor, which enhances their solubility in biological systems. A remarkable influence in the case of the cellulose complex works as a starting point to use natural polymers as drug delivery carriers.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":"35 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41303328","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies on (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex （2,2'-联吡啶）氯双（N，N-双（噻吩-2-基甲基）二硫代氨基甲酸-S，S'）锌配合物的合成、晶体结构、Hirschfeld表面分析和DFT研究

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.91-98.2212

S. Eswari, S. Thirumaran

{"title":"Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies on (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex","authors":"S. Eswari, S. Thirumaran","doi":"10.5155/eurjchem.13.1.91-98.2212","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.91-98.2212","url":null,"abstract":"Bis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex (1) and (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex (2) were synthesized. Complex 2 (final product) was structurally characterized by single crystal X-ray diffraction studies. Complex 2 (C21H18ClN3S4Zn) crystallized in triclinic crystal system with space group P-1 (no. 2), a = 8.7603(4) Å, b = 10.7488(6) Å, c = 13.0262(7) Å, α = 103.965(2)°, β = 91.913(2)°, γ = 104.944(2)°, V = 1144.07(10) Å3, Z = 2, T = 302(2) K, μ(MoKα) = 1.569 mm-1, Dcalc = 1.572 g/cm3, 14892 reflections measured (4.838° ≤ 2Θ ≤ 56.52°), 5570 unique (Rint = 0.0188, Rsigma = 0.0230) which were used in all calculations. The final R1 was 0.0810 (I > 2σ(I)) and wR2 was 0.2788 (all data). Complex 2 displays distorted square pyramidal coordination geometry. Crystal structure analysis of complex 2 shows that the crystal packing is mainly stabilized by C-H···π (chelate) and C-H···Cl interactions. Hirshfeld surface analysis was carried out to explore deeply into the nature and type of non-covalent interactions. The molecular and electronic structures of complexes 1 and 2 were also studied by DFT quantum chemical calculations.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41354514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Kinetic studies and adsorptive removal of chromium Cr(VI) from contaminated water using green adsorbent prepared from agricultural waste, rice straw 以农业废弃物、稻秆为原料制备绿色吸附剂吸附去除水中铬(VI)的动力学研究

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.78-90.2189

Izaz Ul Islam, Mushtaq Ahmad, Maqbool Ahmad, Shah Rukh, I. Ullah

{"title":"Kinetic studies and adsorptive removal of chromium Cr(VI) from contaminated water using green adsorbent prepared from agricultural waste, rice straw","authors":"Izaz Ul Islam, Mushtaq Ahmad, Maqbool Ahmad, Shah Rukh, I. Ullah","doi":"10.5155/eurjchem.13.1.78-90.2189","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.78-90.2189","url":null,"abstract":"Water pollution caused by heavy metals is of great concern because of rapid industrialization, lack of wastewater treatment, and inefficient removal of these metals from wastewater. The present project was designed to develop a green adsorbent from rice straw and to investigate it for the removal of chromium from chromium-contaminated water. Rice straw biochar was prepared and then modified with FeCl3·6H2O and FeSO4·7H2O to enhance its Cr removal efficiency. Modified and unmodified biochar were characterized by Scanning Electron Microscope (SEM), Energy Dispersive X-ray Spectroscopy (EDS), and Fourier Transform Infrared Spectroscopy (FTIR). Batch sorption experimentations were performed to inquire about adsorption kinetics, isotherms, and Cr(VI) adsorption mechanism onto iron-modified rice straw biochar (FMRSB). The results specified that the apex adsorption capability of the adsorbent for chromium was 59 mg/g and the maximum removal efficacy was 90.9%. Three isotherm models, Sips, Freundlich, and Langmuir models were applied to the experimental data. Among them, the Sips isotherm model reveals the most excellent fitting with a maximum correlation coefficient (R2 = 0.996) that was adjusted to the experimental data. Regarding kinetic studies, the Pseudo second-order (PSO) exhibits the best fitting with a higher correlation coefficient (R2 = 0.996). The kinetic equilibrium data expressed that the adsorption of Cr(VI) on the FMRSB surface was chemisorption. The mechanism of adsorption of Cr(VI) on FMRSB was predominantly regulated by anionic adsorption through adsorption coupled reduction and electrostatic attraction. The present study demonstrated that the use of modified biochar prepared from agricultural wastes is an environmentally safe and cost-effective technique for the removal of toxic metals from polluted water.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44629535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Mononuclear pyrazine-2-carbohydrazone metal complexes: Synthesis, structural assessment, thermal, biological, and electrical conductivity studies 单核吡嗪-2-碳腙金属配合物:合成、结构评价、热、生物和电导率研究

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.126-134.2186

A. Bansod, Ravindra Bhaskar, Chandarshekhar Ladole, N. Salunkhe, Kanchan Thakare, A. Aswar

{"title":"Mononuclear pyrazine-2-carbohydrazone metal complexes: Synthesis, structural assessment, thermal, biological, and electrical conductivity studies","authors":"A. Bansod, Ravindra Bhaskar, Chandarshekhar Ladole, N. Salunkhe, Kanchan Thakare, A. Aswar","doi":"10.5155/eurjchem.13.1.126-134.2186","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.126-134.2186","url":null,"abstract":"Mononuclear complexes of VO(IV), Cr(III), Fe(III), MoO2(VI), WO2(VI), and UO2(VI) with pyrazinecarbohydrazone ligand (N'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)pyrazine-2-carbohydrazide) were synthesized and the prepared complexes were characterized by elemental analysis, magnetic susceptibility, powder X-ray analysis, various spectroscopic techniques (IR, 1H NMR, 13C NMR, and Mass spectra), SEM, and thermal analysis. VO(IV) complex was additionally characterized by ESR study. The ligand behaves as a dibasic tridentate, coordinating through the phenolate oxygen, azomethine nitrogen, and enolate oxygen atoms towards the central metal ion. The analytical data suggest 1:1 metal to ligand stoichiometry for all complexes. The physicochemical data suggested octahedral geometry to Cr(III), Fe(III), MoO2(VI), WO2(VI), and UO2(VI) complexes while square pyramidal to VO(IV) complex. The SEM analysis indicated the presence of well-defined crystals free from any shadow of the metal ion on their external surface with particle sizes of greater than 10 μm. Various kinetics and thermodynamic parameters are calculated using Coats-Redfern method and on the basis of half decomposition temperature the thermal stability order of complexes was found to be Cr(III) < WO2(VI) < Fe(III) < MoO2(VI) < VO(IV) < UO2(VI). The solid-state electrical conductivity of compounds was measured in their pellet form in the temperature range form 313-373 K. The conductivity data vary exponentially with the absolute temperature and obey Arrhenius equation indicating their semiconducting behavior. The antibacterial as well as antifungal activities of ligand and its metal complexes were evaluated in vitro against Gram positive bacteria (S. aureus and B. subtilis) and Gram-negative bacteria (E. coli and S. typhi.) and fungal strains (C. albicans and A. niger). The activity data revealed metal complexes are found to be more active than the ligand.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45751469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of 2,2'-(((methylene-bis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))diphenol 2,2'-((亚甲基-双(4,1-苯基))双(偶氮酰基))双(甲基酰基))双酚的合成、晶体结构、DFT研究和Hirshfeld表面分析

European journal of chemistry (Print) Pub Date : 2022-03-31 DOI: 10.5155/eurjchem.13.1.49-55.2175

G. Patra, Dinesh De

{"title":"Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of 2,2'-(((methylene-bis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))diphenol","authors":"G. Patra, Dinesh De","doi":"10.5155/eurjchem.13.1.49-55.2175","DOIUrl":"https://doi.org/10.5155/eurjchem.13.1.49-55.2175","url":null,"abstract":"The synthesis, characterization, and theoretical studies of the title compound has been reported in this study. The molecular structure has been characterized by room-temperature single-crystal X-ray diffraction study which reveals that it has an angular shape with intramolecular and intermolecular hydrogen bonding. Crystal data for the title compound, C27H22N2O2 (M =406.46 g/mol): monoclinic, space group C2/c (no. 15), a = 36.371(10) Å, b = 4.6031(12) Å, c = 12.192(3) Å, β = 94.972(6)°, V = 2033.5(9) Å3, Z = 4, T = 100 K, μ(MoKα) = 0.084 mm-1, Dcalc = 1.328 g/cm3, 8812 reflections measured (2.248° ≤ 2Θ ≤ 49.734°), 1773 unique (Rint = 0.0323, Rsigma = 0.0239) which were used in all calculations. The final R1 was 0.0411 (I > 2σ(I)) and wR2 was 0.1165 (all data). In crystal structure, the molecule exits in the enol form and is located on a two-fold axis of symmetry; where the central methylene carbon atom of the diphenylmethane moiety is displaced from the aromatic ring planes. The Hirshfeld surface analysis of the title compound shows that H···H, C···H, and O···H interactions of 53.3, 13.2, and 5.4%; respectively, which exposed that the main intermolecular interactions were H···H intermolecular interactions. The HOMO-LUMO energy gap in the title compound is 2.9639 eV. Molecular electrostatic potential of the investigated compound has also been studied.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44930809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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