Pub Date : 2023-01-17DOI: 10.33224/rrch.2023.68.1-2.02
Nour-El-Houda SOBHI, Amel BOUKHOUIETE
The aim of this research is the evaluation of inhibitory efficiency of Gum Arabic (GA) against the corrosion of API5L X60 pipeline steel in H2SO4 (0.5M) media, using mass loss measurement and electrochemical methods. The results show that inhibition efficiency increases with inhibitor concentration to attain 83% at 4 g/L of GA. Polarization curves reveal that GA acts as a mixed-type inhibitor in sulfuric acid. The adsorption of GA on pipeline API 5L X60 steel surface obeyed the Langmuir adsorption isotherm. Gibbs free energy of adsorption indicated that the adsorption process is spontaneous and the molecules adsorbed on the metal surface by the process of physical adsorption.
{"title":"Corrosion inhibition of API5L X60 steel in sulfuric acid using gum arabic","authors":"Nour-El-Houda SOBHI, Amel BOUKHOUIETE","doi":"10.33224/rrch.2023.68.1-2.02","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.02","url":null,"abstract":"The aim of this research is the evaluation of inhibitory efficiency of Gum Arabic (GA) against the corrosion of API5L X60 pipeline steel in H2SO4 (0.5M) media, using mass loss measurement and electrochemical methods. The results show that inhibition efficiency increases with inhibitor concentration to attain 83% at 4 g/L of GA. Polarization curves reveal that GA acts as a mixed-type inhibitor in sulfuric acid. The adsorption of GA on pipeline API 5L X60 steel surface obeyed the Langmuir adsorption isotherm. Gibbs free energy of adsorption indicated that the adsorption process is spontaneous and the molecules adsorbed on the metal surface by the process of physical adsorption.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594848","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}
Pub Date : 2023-01-17DOI: 10.33224/rrch.2023.68.1-2.06
Marjan DANSHPAJUH, Neda HASANZADEH
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.
采用计算方法(B3LYP / 6-311 ++ G **)计算了十二面体-螺旋[异铬-3,2'-吡喃](A)、十二面体-螺旋[异硫代-3,2'-硫代吡喃](B)、十二面体-螺旋[异硫代-3,2'-硫代吡喃](D)的热力学参数、总硬度、总电负性、异构效应、结构参数和结构性质之间的关系。结果表明,吉布斯自由能、焓计算轴向之间的差异和赤道立体异构体(即ΔG =组- GaxΔH = Heq - Hax)减少从化合物从复合化合物B和C化合物d NBO结果表明,异头的效果与效益的电子离域axial-stereoisomers和异头效应的减少,全球硬度的值(η),和全球电负性(χ),从化合物A到化合物B和从化合物C到化合物D也减少了。研究了化合物A-D的总硬度、总电负性、异头效应、结构参数和热力学参数[ΔH， ΔG和ΔS]之间的关系。从数值计算得到的稳定能与理论计算值(B3LYP / 6-311 ++ G **)相吻合。
{"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":null,"pages":null},"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}
Pub Date : 2023-01-17DOI: 10.33224/rrch.2023.68.1-2.10
Andrei-Ionut PERDUM, Alexandra BANU
In the current paper, different MWCNTs filler amounts, containing PA6 and HGBs were prepared by injection moulded. The water uptake at saturation, normalized to the polyamide mass, decreases; hence the diffusion rate in both MWCNTs is slower, respectively HGBs which is faster. Injected moulded polymer samples can take less (6%) water uptake than neat polymer granules (11%). The addition of 15 wt% of multi-walled carbon nanotubes (sample 3) led to a minimum water absorption rate of 5%; this value is 15% less than the majority of the polymer composite mixtures and 1% less than pure PA6, mainly because other polymer composites which contained the HGB filler, absorbed more water. The best results highlight the improved water resistance of polyamide composite (sample 3), which reduces the impact of water on the component and expresses better applicability in the water environment than other polymer composites or even pure PA6.
{"title":"The influence of water absorption on reinforced polymers (FRP) using MWCNT and HGB","authors":"Andrei-Ionut PERDUM, Alexandra BANU","doi":"10.33224/rrch.2023.68.1-2.10","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.10","url":null,"abstract":"In the current paper, different MWCNTs filler amounts, containing PA6 and HGBs were prepared by injection moulded. The water uptake at saturation, normalized to the polyamide mass, decreases; hence the diffusion rate in both MWCNTs is slower, respectively HGBs which is faster. Injected moulded polymer samples can take less (6%) water uptake than neat polymer granules (11%). The addition of 15 wt% of multi-walled carbon nanotubes (sample 3) led to a minimum water absorption rate of 5%; this value is 15% less than the majority of the polymer composite mixtures and 1% less than pure PA6, mainly because other polymer composites which contained the HGB filler, absorbed more water. The best results highlight the improved water resistance of polyamide composite (sample 3), which reduces the impact of water on the component and expresses better applicability in the water environment than other polymer composites or even pure PA6.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594852","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}
Pub Date : 2023-01-17DOI: 10.33224/rrch.2023.68.1-2.01
Moussa AMRANI, Samira BANDOU
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.
{"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":null,"pages":null},"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}
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.
{"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":null,"pages":null},"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}
Pub Date : 2023-01-17DOI: 10.33224/rrch.2023.68.1-2.07
Pradeep Rameshrao TOTAWAR, Ravi VARALA, Jitendra S. PULLE
Zn(OAc)2.2H2O (5 mol%)-catalyzed one-pot multicomponent reaction of β-napthol, aldehydes and amide/thioamides to produce corresponding amidobenzylnaphthols in shorter reaction times (20 min-2 h) under neat conditions at 70 oC, is reported in good to excellent yields (58-95%).
{"title":"Zn(OAc)2•2H2O-catalyzed green synthesis of substituted 1-amido/thioamidoalkyl-2-naphthols","authors":"Pradeep Rameshrao TOTAWAR, Ravi VARALA, Jitendra S. PULLE","doi":"10.33224/rrch.2023.68.1-2.07","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.07","url":null,"abstract":"Zn(OAc)2.2H2O (5 mol%)-catalyzed one-pot multicomponent reaction of β-napthol, aldehydes and amide/thioamides to produce corresponding amidobenzylnaphthols in shorter reaction times (20 min-2 h) under neat conditions at 70 oC, is reported in good to excellent yields (58-95%).","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594856","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}
Pub Date : 2023-01-17DOI: 10.33224/rrch.2023.68.1-2.04
Sevilay DEMIRCI
Cellulose, lignin and extractive material are mixed in certain proportions by having isolated from lignocellulosic materials, such as Zeyrek stem, hazelnut shell and Scotch pine, respectively. Their higher heating values (HHVs) are determined by using a bomb calorimeter system. Estimated HHVs are calculated by applying these mixture ratios to some Multiple (Non)-Linear Regression (M(N)LR) and Artificial Neural Network (ANN) models from the literature. MLR3 model is developed from the data of this study and this model reveals the highest R2 (0.974), lowest MAPE (0.012) and RMSE (0.278) values. The closest estimation accuracy to the MLR3 model is obtained from MLR2 (R2:0.972, MAPE:0.066 and RMSE:1.714) in the comparative analysis. MNLR and ANN equations containing quadratic terms are found to show deviations up to 132.6% (ANN3). It is attributed to the lower size and poor homogeneity of the individual group of samples from which model equations are developed.
{"title":"Assessment of lignin and extractive content based models used in estimation of higher heating value of lignocellulosics: Use of model mixtures","authors":"Sevilay DEMIRCI","doi":"10.33224/rrch.2023.68.1-2.04","DOIUrl":"https://doi.org/10.33224/rrch.2023.68.1-2.04","url":null,"abstract":"Cellulose, lignin and extractive material are mixed in certain proportions by having isolated from lignocellulosic materials, such as Zeyrek stem, hazelnut shell and Scotch pine, respectively. Their higher heating values (HHVs) are determined by using a bomb calorimeter system. Estimated HHVs are calculated by applying these mixture ratios to some Multiple (Non)-Linear Regression (M(N)LR) and Artificial Neural Network (ANN) models from the literature. MLR3 model is developed from the data of this study and this model reveals the highest R2 (0.974), lowest MAPE (0.012) and RMSE (0.278) values. The closest estimation accuracy to the MLR3 model is obtained from MLR2 (R2:0.972, MAPE:0.066 and RMSE:1.714) in the comparative analysis. MNLR and ANN equations containing quadratic terms are found to show deviations up to 132.6% (ANN3). It is attributed to the lower size and poor homogeneity of the individual group of samples from which model equations are developed.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135594849","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}
Pub Date : 2023-01-17DOI: 10.33224/rrch.2023.68.1-2.03
Feyrouz NAFA, Hakim BENSABRA, Jean Paul CHOPART, Mohamed Lyamine CHELAGHMIA
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.
{"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":null,"pages":null},"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}
Pub Date : 2019-03-12DOI: 10.33224/RRCH/2019.64.3.01
Samira Nazari Moghaddam, A. R. Shabari, Fahimeh Sabbaghi, M. Pourayoubi
A new amidophosphoester, (4-Cl-C6H4O)(OC4H8N)2PO, was synthesized and characterized by spectroscopic methods (IR, P-, C-, H-NMR) and single-crystal X-ray diffraction. The crystal belongs to the space group P21/c, and the asymmetric unit of structure is composed of one complete molecule. The P atom has a distorted tetrahedral (O)(N)2P(O) environment with one of the O═P—N angles as the maximum angle at the P atom and one of the O—P—N angles as the minimum angle. The oxygen atom of the P—O—C6H4-4-Cl part may be ascribed with the hybridization including a few more “s” character with respect to “sp”, reflected in the P—O—C angle (127°). In the crystal, the molecules are aggregated through CH...O hydrogen bonds forming a two-dimensional array along the bc plane.
{"title":"Synthesis, spectroscopic characterization, crystal structure and hirshfeld surface analysis of (4-Cl-C6H4O)(OC4H8N)2PO amodiphosphoester","authors":"Samira Nazari Moghaddam, A. R. Shabari, Fahimeh Sabbaghi, M. Pourayoubi","doi":"10.33224/RRCH/2019.64.3.01","DOIUrl":"https://doi.org/10.33224/RRCH/2019.64.3.01","url":null,"abstract":"A new amidophosphoester, (4-Cl-C6H4O)(OC4H8N)2PO, was synthesized and characterized by spectroscopic methods (IR, P-, C-, H-NMR) and single-crystal X-ray diffraction. The crystal belongs to the space group P21/c, and the asymmetric unit of structure is composed of one complete molecule. The P atom has a distorted tetrahedral (O)(N)2P(O) environment with one of the O═P—N angles as the maximum angle at the P atom and one of the O—P—N angles as the minimum angle. The oxygen atom of the P—O—C6H4-4-Cl part may be ascribed with the hybridization including a few more “s” character with respect to “sp”, reflected in the P—O—C angle (127°). In the crystal, the molecules are aggregated through CH...O hydrogen bonds forming a two-dimensional array along the bc plane.","PeriodicalId":21323,"journal":{"name":"Revue Roumaine De Chimie","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2019-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49082336","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}
Cristian G Bologa, Oleg Ursu, Liliana Halip, Ramona Curpăn, Tudor I Oprea
Computational toxicology is a new discipline in the area of computational molecular sciences, which is rapidly developing as a result of the public interest stirred by several European and US initiatives. Here, we report the use of primary high throughput screening (HTS) data as biological descriptors to complement the chemical descriptors for the modelling of the acute toxicity. The combination of biological and chemical descriptors was performed on the median lethal dose following oral administration in rats (rat LD50). The hybrid model developed based on chemical and biological descriptors is superior to models based on the chemical or biological description alone. Using this model, besides the accurately prediction of a compound's toxicity we also identified molecular fragments whose presence may contribute to increase or decrease of the toxicity.
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