Revue Roumaine De Chimie最新文献_第2页

4区化学

Revue Roumaine De Chimie Pub Date : 2023-01-17 DOI: 10.33224/rrch.2023.68.1-2.06

Marjan DANSHPAJUH, Neda HASANZADEH

{"title":"Study of influence of anomeric effect on conformational preferences using hybrid density functional theory (DFT) and natural bond orbital (NBO) interpretation","authors":"Marjan DANSHPAJUH, Neda HASANZADEH","doi":"10.33224/rrch.2023.68.1-2.06","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.06","url":null,"abstract":"For the relationship between thermodynamic parameters, global hardness, global electronegativity, anomeric effect, structural parameters, and structural properties of dodecahedro-spiro [isochromene-3,2'-pyran] (A), dodecahedro-spiro [isothiocromene-3,2'- thiopyran) (B), dodecahedro-spiro [isochroman-3,2'-thiopyran] (C) and dodecahedro-spiro [isothiochrome-3,2'-pyran] (D) computational methods (B3LYP / 6-311 ++ G **) were used. Results show that the calculated Gibbs free energy and enthalpy differences between the axial- and equatorial- stereoisomers [i.e. ΔG = Geq – Gax, ΔH = Heq- Hax] decrease from compound A to compound B and from compound C to compound D. NBO results show that the anomeric effect associated with the electron delocalization is in benefit of the axial-stereoisomers and with the decrease of the anomeric effect, the values of global hardness (η), and global electronegativity (χ), from compound A to compound B and from compound C to Composition D is also decrease. The correlations between the global hardness, global electronegativity, anomeric effect, structural parameters, and thermodynamic parameters [ΔH, ΔG, and ΔS] of compounds A-D have been investigated. Also, it can be concluded that the stability energy obtained from the numerical values of the anomeric effect and the values calculated theoretically (B3LYP / 6-311 ++ G **) confirmed each other.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":"36 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594853","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

The influence of water absorption on reinforced polymers (FRP) using MWCNT and HGB MWCNT和HGB增强聚合物(FRP)吸水率的影响

4区化学

Revue Roumaine De Chimie Pub Date : 2023-01-17 DOI: 10.33224/rrch.2023.68.1-2.10

Andrei-Ionut PERDUM, Alexandra BANU

引用次数: 0

Kinetics of phosphate adsorption from aqueous solution into organobentonite by cationic polymer grafted bentonite 阳离子聚合物接枝膨润土吸附磷酸盐的动力学研究

4区化学

Revue Roumaine De Chimie Pub Date : 2023-01-17 DOI: 10.33224/rrch.2023.68.1-2.01

Moussa AMRANI, Samira BANDOU

{"title":"Kinetics of phosphate adsorption from aqueous solution into organobentonite by cationic polymer grafted bentonite","authors":"Moussa AMRANI, Samira BANDOU","doi":"10.33224/rrch.2023.68.1-2.01","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.01","url":null,"abstract":"Natural clays are abundantly available low-cost natural resource which is nontoxic to ecosystem. Over the recent years, research on the modification of clay to increase their adsorbent capacity to remove contaminants from aqueous solution. In this study, natural bentonite was modified with polydimethyldiallil tetraammonium chloride (PDMDMAC) and Hexadecyltrimethylammonium bromide (HDTMAB). Bentonite, PDMDMA-Bt and HDTMA-Bt were then characterized using XRD, XRF, SEM, FT-IR, elemental analysis and Brunauer-Emmett-Teller (BET) surface area techniques. The HDTMA+ and PDMDMA+ cations were found to be located on the surface and enters the interlayer spaces of smectite according to the XRD and SEM results. FT-IR spectra indicated the existence of HDTMA PDMDMA functional groups on the bentonite surface. The BET surface area significantly decreased after the modification due to the coverage of the pores of natural bentonite. After the characterization, the kinetics adsorption of phosphate ions (PO4-3) onto betonies, HDTMAB-Bt and PDMDMA-Bt was investigated. On kinetic data representation, pseudo-first, pseudo-second order and intraparticle diffusion models were used, with the pseudo-second-order model gave better correlation which indicates chemisorption between adsorbent and adsorbate molecules.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594855","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

Structural characterization and antimicrobial activity of 2-[4,6-(Cl/CH3/CF3)-benzimidazol-2-yl]-4-(OCH3/Br)-phenols and their Zn(II), Pd(II) and Au(III) complexes 2-[4,6-(Cl/CH3/CF3)-苯并咪唑-2-基]-4-(OCH3/Br)-酚及其Zn(II)、Pd(II)和Au(III)配合物的结构表征和抗菌活性

4区化学

Revue Roumaine De Chimie Pub Date : 2023-01-17 DOI: 10.33224/rrch.2023.68.1-2.05

Aydin TAVMAN, Ayşe Zuhal ELMAL, Demet GÜRBÜZ, Mayram HACIOGLU, A. Seher BIRTEKSÖZ TAN, Adem ÇINARLI

{"title":"Structural characterization and antimicrobial activity of 2-[4,6-(Cl/CH3/CF3)-benzimidazol-2-yl]-4-(OCH3/Br)-phenols and their Zn(II), Pd(II) and Au(III) complexes","authors":"Aydin TAVMAN, Ayşe Zuhal ELMAL, Demet GÜRBÜZ, Mayram HACIOGLU, A. Seher BIRTEKSÖZ TAN, Adem ÇINARLI","doi":"10.33224/rrch.2023.68.1-2.05","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.05","url":null,"abstract":"2-[4,6-{Dichloro/dimethyl/bis-(trifluoromethyl)}-benzimidazol-2-yl]-(5-bromo/methoxy)-phenols (HL1 – HL6) and their complexes with ZnCl2, PdCl2 and AuCl3 were synthesized and characterized. The structures of the complexes were confirmed on the basis of elemental analysis, molar conductivity, FT-IR, NMR and fluorescence spectroscopy. Most of the complexes are four-coordinated with a 1:2 M:L ratio and the Au(III) complexes are 1:1 electrolyte whereas the others are non-electrolyte. According to the fluorescence spectra, electronegative substituents such as bromo, chloro, trifluoromethyl and methoxy were found to increase red shift (shifting to higher wavelength). The highest wavelength was observed to belong to HL6 (trifluoromethyl-methoxy derivative) with 531 nm. When compared to the ligands, there is decreasing in the red shift and fluorescence intensity in the spectra of the complexes. In addition, antimicrobial activity of the compounds was evaluated against six bacteria and three fungi. The Au(III) complexes have superior activity against all the bacteria, while the Pd(II) complexes showed higher antifungal activity than the ligands and metal salt.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":"47 4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594851","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

Zn(OAc)2•2H2O-catalyzed green synthesis of substituted 1-amido/thioamidoalkyl-2-naphthols Zn(OAc)2•2h2o催化绿色合成取代1-氨基/硫代氨基烷基-2-萘酚

4区化学

Revue Roumaine De Chimie Pub Date : 2023-01-17 DOI: 10.33224/rrch.2023.68.1-2.07

Pradeep Rameshrao TOTAWAR, Ravi VARALA, Jitendra S. PULLE

引用次数: 0

Assessment of lignin and extractive content based models used in estimation of higher heating value of lignocellulosics: Use of model mixtures 用于估计木质纤维素的较高热值的基于木质素和萃取物含量的模型的评估:模型混合物的使用

4区化学

Revue Roumaine De Chimie Pub Date : 2023-01-17 DOI: 10.33224/rrch.2023.68.1-2.04

Sevilay DEMIRCI

引用次数: 0

Effect of temperature on anti-corrosion properties of aluminum alloy anodized by sulphuric acid 温度对硫酸阳极氧化铝合金防腐性能的影响

4区化学

Revue Roumaine De Chimie Pub Date : 2023-01-17 DOI: 10.33224/rrch.2023.68.1-2.03

Feyrouz NAFA, Hakim BENSABRA, Jean Paul CHOPART, Mohamed Lyamine CHELAGHMIA

{"title":"Effect of temperature on anti-corrosion properties of aluminum alloy anodized by sulphuric acid","authors":"Feyrouz NAFA, Hakim BENSABRA, Jean Paul CHOPART, Mohamed Lyamine CHELAGHMIA","doi":"10.33224/rrch.2023.68.1-2.03","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.03","url":null,"abstract":"Temperature is one of the most important parameters in anodizing treatments of aluminum alloys as it directly affects the quality of the anodic coatings. This research study has examined and investigated the effect of this important parameter on the anti-corrosion properties of the anodizing layers of aluminum alloy 5083.The morphology and crystalline structure of anodic oxide layers were characterized respectively by X-ray diffraction, scanning lectron microscopy and EDX analysis. The corrosion behaviour of the alloy, before and after anodization at different temperatures, was analyzed in chlorinated medium using different electrochemical techniques, namely open circuit potential measurement, potentiodynamic polarization and electrochemical impedance spectroscopy. The results showed that temperature has a significant influence on the quality of the anodic oxide layers. Therefore, for a relatively low treatment temperature, the developed anodic films show high surface roughness values and contain fewer pores and defects compared to the films obtained at 20°C. Electrochemical analysis indicates that these films also show good corrosion resistance in the chloride environment. This is reflected by relatively low corrosion current density values as well as relatively high polarization resistance values.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":"149 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594850","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, spectroscopic characterization, crystal structure and hirshfeld surface analysis of (4-Cl-C6H4O)(OC4H8N)2PO amodiphosphoester (4-Cl-C6H4O)(OC4H8N)2PO改性磷酸酯的合成、光谱表征、晶体结构及表面形貌分析

IF 0.5 4区化学

Revue Roumaine De Chimie Pub Date : 2019-03-12 DOI: 10.33224/RRCH/2019.64.3.01

Samira Nazari Moghaddam, A. R. Shabari, Fahimeh Sabbaghi, M. Pourayoubi

引用次数: 0

Quality of Analytical Results 分析结果的质量

IF 0.5 4区化学

Revue Roumaine De Chimie Pub Date : 2001-01-01 DOI: 10.1201/9781315295015-2

P. Konieczka, J. Namieśnik

引用次数: 9