Chromatographic and spectrophotometric methods for the quantitative determination of three antipsychotic drugs in pharmaceutical products were developed. The investigated drugs are quetiapine fumarate, olanzapine and risperidone. The flow injection analysis (FIA) method is based on the oxidation of these drugs by potassium permanganate in a basic medium. The resulting green color was monitored at 433 nm. Optimization of chemical and FI variables has been made. Under the optimized conditions, the sampling rate was about 80 injections/hour. The method is fast, simple and sensitive. For the chromatographic method, a reversed-phase Varian C8 column was used at ambient temperature. The mobile phase was a mixture of acetonitrile (ACN), acetate buffer and triethylamine (TEA), (60% ACN, 39.8% acetate buffer and 0.2% TEA, v/v/v), adjusted to pH = 4.7 with acetic acid. Tetrazolium salt was used as an internal standard. The absorption of the eluted compounds was measured using a variable-wavelength UV detector at 278 nm. The methods were applied successfully for the assay of three antipsychotic drugs in pharmaceutical products and no interferences were observed from the common excipients usually used. The proposed methods were validated for their accuracy and precision.
{"title":"Chromatographic and Automated Spectrophotometric Determination of Some Antipsychotic Drugs in Pharmaceutical Products","authors":"I. Al-Momani, Lubna M. Ababneh","doi":"10.47014/17.3.5","DOIUrl":"https://doi.org/10.47014/17.3.5","url":null,"abstract":"Chromatographic and spectrophotometric methods for the quantitative determination of three antipsychotic drugs in pharmaceutical products were developed. The investigated drugs are quetiapine fumarate, olanzapine and risperidone. The flow injection analysis (FIA) method is based on the oxidation of these drugs by potassium permanganate in a basic medium. The resulting green color was monitored at 433 nm. Optimization of chemical and FI variables has been made. Under the optimized conditions, the sampling rate was about 80 injections/hour. The method is fast, simple and sensitive. For the chromatographic method, a reversed-phase Varian C8 column was used at ambient temperature. The mobile phase was a mixture of acetonitrile (ACN), acetate buffer and triethylamine (TEA), (60% ACN, 39.8% acetate buffer and 0.2% TEA, v/v/v), adjusted to pH = 4.7 with acetic acid. Tetrazolium salt was used as an internal standard. The absorption of the eluted compounds was measured using a variable-wavelength UV detector at 278 nm. The methods were applied successfully for the assay of three antipsychotic drugs in pharmaceutical products and no interferences were observed from the common excipients usually used. The proposed methods were validated for their accuracy and precision.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46972195","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}
PdCl2, ZnCl2 and CuCl2 complexes of three benzimidazole derivatives and two Schiff bases having the ferrocene group were synthesized and characterized. It was unexpectedly noticed that the Pd(II) and Zn(II) complexes exhibit paramagnetic characters corresponding to about one electron caused by the ferrocene moiety. For the same reason, the magnetic moment value of the Cu(II) complexes was also higher than the anticipated values. Besides, the antimicrobial activity of the complexes was investigated against six bacteria and three fungi. Comparing the ligands, the Schiff bases exhibited higher antimicrobial activity than the benzimidazole derivatives, especially on Gram+ bacteria. Among all compounds investigated in this work, [Zn(SB1)2]·2H2O showed the highest activity against S. epidermidis and S. aureus which are Gram+ bacteria.
{"title":"Preparation, Characterization and Antimicrobial Activity of Pd(II), Zn(II) and Cu(II) Complexes of Benzimidazoles and Schiff Bases Including Ferrocene Group","authors":"","doi":"10.47014/17.3.3","DOIUrl":"https://doi.org/10.47014/17.3.3","url":null,"abstract":"PdCl2, ZnCl2 and CuCl2 complexes of three benzimidazole derivatives and two Schiff bases having the ferrocene group were synthesized and characterized. It was unexpectedly noticed that the Pd(II) and Zn(II) complexes exhibit paramagnetic characters corresponding to about one electron caused by the ferrocene moiety. For the same reason, the magnetic moment value of the Cu(II) complexes was also higher than the anticipated values. Besides, the antimicrobial activity of the complexes was investigated against six bacteria and three fungi. Comparing the ligands, the Schiff bases exhibited higher antimicrobial activity than the benzimidazole derivatives, especially on Gram+ bacteria. Among all compounds investigated in this work, [Zn(SB1)2]·2H2O showed the highest activity against S. epidermidis and S. aureus which are Gram+ bacteria.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44572396","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}
A. Attanayake, Ransika R Wadasinghe, P. Kalansuriya, B. M. R. Bandara
Gmelina arborea Roxb. (Family: Verbenaceae) is a medicinal plant that has been used in the treatment of diabetes mellitus (DM) since ancient times. Decoctions prepared from various parts of G. arborea are used in traditional systems of medicine as a remedy against DM and various other diseases. The present review describes the antidiabetic, antioxidant and anti-inflammatory properties of G. arborea extracts and their bioactive phytoconstituents that are likely to contribute to antidiabetic properties and their therapeutic importance in the management of diabetes. A comprehensive literature search was conducted using PubMed, ScienceDirect, Semantic Scholar and Google Scholar databases. Studies published from 1970 to 2021 were considered in this review. Out of the 157 results, 34 articles were excluded being duplications and 58 articles were excluded being outside the scope of this review. The remaining 65 articles were considered in this review. The in vitro and in vivo assays reveal the therapeutic potential of G. arborea in terms of antidiabetic, antioxidant and anti-inflammatory properties, indicating that the plant is a valuable source for developing non-toxic herbal formulations to manage DM.
{"title":"Ethnomedicinal Uses, Antidiabetic, Antioxidant and Anti-inflammatory Activity of Gmelina arborea Roxb. and Its Bioactive Compounds: A Review","authors":"A. Attanayake, Ransika R Wadasinghe, P. Kalansuriya, B. M. R. Bandara","doi":"10.47014/17.3.1","DOIUrl":"https://doi.org/10.47014/17.3.1","url":null,"abstract":"Gmelina arborea Roxb. (Family: Verbenaceae) is a medicinal plant that has been used in the treatment of diabetes mellitus (DM) since ancient times. Decoctions prepared from various parts of G. arborea are used in traditional systems of medicine as a remedy against DM and various other diseases. The present review describes the antidiabetic, antioxidant and anti-inflammatory properties of G. arborea extracts and their bioactive phytoconstituents that are likely to contribute to antidiabetic properties and their therapeutic importance in the management of diabetes. A comprehensive literature search was conducted using PubMed, ScienceDirect, Semantic Scholar and Google Scholar databases. Studies published from 1970 to 2021 were considered in this review. Out of the 157 results, 34 articles were excluded being duplications and 58 articles were excluded being outside the scope of this review. The remaining 65 articles were considered in this review. The in vitro and in vivo assays reveal the therapeutic potential of G. arborea in terms of antidiabetic, antioxidant and anti-inflammatory properties, indicating that the plant is a valuable source for developing non-toxic herbal formulations to manage DM.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44589457","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}
A novel compound 2-(2-ethoxyphenyl)-5-hydroxy-1-(2-hydroxyethyl)-5-methyl piperidin-4-one (II) has been synthesized by a previously well-known reaction between (E)-3-(2-ethoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one (I) and ethanol amine. The compound was used to synthesize (Z)-2-((2S,5S)-2-(2-ethoxyphenyl)-5-hydroxy-1-(2-hydroxyethyl)-5-methylpiperidin-4-ylidene)hydrazine-1-carbothioamide (III) through con-den¬sation with thiosemicarbazide in acidic medium. Structures were confirmed by spectral data (IR,1H-NMR and LC-MS). Potential antimicrobial efficiency of the newly synthesized piperidin-4-one derivatives was studied against a Gram-positive bacterial strain (Staphylococcus aureus) and a Gram-negative bacterial strain (Enterobacter sp.) applying the agar dilution method. The results showed that compound (III) has a higher antimicrobial activity than compound (II).
{"title":"Synthesis and Antimicrobial Activity of Some Piperid-4-one Derivatives against Bacterial Strains","authors":"","doi":"10.47014/17.3.2","DOIUrl":"https://doi.org/10.47014/17.3.2","url":null,"abstract":"A novel compound 2-(2-ethoxyphenyl)-5-hydroxy-1-(2-hydroxyethyl)-5-methyl piperidin-4-one (II) has been synthesized by a previously well-known reaction between (E)-3-(2-ethoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one (I) and ethanol amine. The compound was used to synthesize (Z)-2-((2S,5S)-2-(2-ethoxyphenyl)-5-hydroxy-1-(2-hydroxyethyl)-5-methylpiperidin-4-ylidene)hydrazine-1-carbothioamide (III) through con-den¬sation with thiosemicarbazide in acidic medium. Structures were confirmed by spectral data (IR,1H-NMR and LC-MS). Potential antimicrobial efficiency of the newly synthesized piperidin-4-one derivatives was studied against a Gram-positive bacterial strain (Staphylococcus aureus) and a Gram-negative bacterial strain (Enterobacter sp.) applying the agar dilution method. The results showed that compound (III) has a higher antimicrobial activity than compound (II).","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42709453","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}
Basel Al-Saida, E. S. Abu-Nameh, Amal A. Al-Abbadi
It is possible to classify various propolis samples based on their botanical or geographic origins, since environmental conditions and the harvest season have an impact on the chemical ingredients that make up propolis. In the current research, the determination and geographical classification of propolis samples according to their mineral/metal content are addressed. Acid digestion was employed for mineral/metal recovery and inductively-coupled plasma-optical emission spectrometry was used for accurate quantification. Multivariate techniques, PCA and PLS-DA, were applied for unsupervised and supervised classification for different propolis samples. The measured analytical data can be simply manipulated using chemometric tools, like PCA and PLS-DA. Adequate results were reported by PLS-DA to separate propolis samples that were obtained from industrial and agricultural, but not desert regions. The variations in mineral/metal contents present in propolis were helpful for discrimination purposes. Minerals, like Ca, Na, and K, were the most significant variables for propolis discrimination according to their geographical origins. Based on mineral and metal content, PLS-DA model was effective to classify propolis samples with 92% accuracy as estimated from the confusion matrix.
{"title":"Determination and Classification of Jordanian Propolis Samples According to Their Elemental Profile","authors":"Basel Al-Saida, E. S. Abu-Nameh, Amal A. Al-Abbadi","doi":"10.47014/17.3.4","DOIUrl":"https://doi.org/10.47014/17.3.4","url":null,"abstract":"It is possible to classify various propolis samples based on their botanical or geographic origins, since environmental conditions and the harvest season have an impact on the chemical ingredients that make up propolis. In the current research, the determination and geographical classification of propolis samples according to their mineral/metal content are addressed. Acid digestion was employed for mineral/metal recovery and inductively-coupled plasma-optical emission spectrometry was used for accurate quantification. Multivariate techniques, PCA and PLS-DA, were applied for unsupervised and supervised classification for different propolis samples. The measured analytical data can be simply manipulated using chemometric tools, like PCA and PLS-DA. Adequate results were reported by PLS-DA to separate propolis samples that were obtained from industrial and agricultural, but not desert regions. The variations in mineral/metal contents present in propolis were helpful for discrimination purposes. Minerals, like Ca, Na, and K, were the most significant variables for propolis discrimination according to their geographical origins. Based on mineral and metal content, PLS-DA model was effective to classify propolis samples with 92% accuracy as estimated from the confusion matrix.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46598368","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}
Cladophora crispata, a diffusive green freshwater algum in Syria, forms a rich source of nutrients, especially sulfated polysaccharides (SPs). The SPs were extracted from Cladophora crispata by ultrasonic-assisted extraction using different types of solvents (methanol-70%, ethanol-70% and acetone-70%) at various temperatures (40, 60 and 80 °C) and for different extraction times (30, 75 and 120 min). Maximum yield of SPs (13%) and highest total soluble carbohydrate (74.36%) were achieved using acetone-70% as a solvent at 40 °C for 120 min. Purification of crude SPs was performed using Sephadex gel G-100. The purification process afforded two fractions (F1 and F2) for all treatments. The monosaccharides for the crude and for the F1 and F2 fractions were identified by thin-layer chromatography to consist of rhamnose, galactose, xylose and ribose. The chemical composition and antioxidant activity (DPPH and ATBS assays) of the crude and fractions were determined. FT-IR analysis revealed that the fractions consist of sugar units, protein units, sulfate groups and uronic acids, the content of which was determined following standard methods. Highest sulfate content was obtained upon extraction at low temperature (40 oC). The sulfate content had a significant strong positive correlation with the DPPH scavenging activity, but a weak negative one with the ABTS values. On the other hand, the uronic-acid content had a significant negative correlation with the DPPH values and a positive one with the ATBS values. Highest scavenging activity on DPPH radical (35.82%) was observed for the F2 fraction from the acetone-70% extract which had the highest sulfate content, while the highest scavenging effect on ABTS (39.71%) was found for the F1 fraction from the ethanol-70% extract which had the highest uronic-acid content.
{"title":"Characteristics and Antioxidant Potential of Sulfated Polysaccharides from Cladophora crispata","authors":"","doi":"10.47014/17.2.4","DOIUrl":"https://doi.org/10.47014/17.2.4","url":null,"abstract":"Cladophora crispata, a diffusive green freshwater algum in Syria, forms a rich source of nutrients, especially sulfated polysaccharides (SPs). The SPs were extracted from Cladophora crispata by ultrasonic-assisted extraction using different types of solvents (methanol-70%, ethanol-70% and acetone-70%) at various temperatures (40, 60 and 80 °C) and for different extraction times (30, 75 and 120 min). Maximum yield of SPs (13%) and highest total soluble carbohydrate (74.36%) were achieved using acetone-70% as a solvent at 40 °C for 120 min. Purification of crude SPs was performed using Sephadex gel G-100. The purification process afforded two fractions (F1 and F2) for all treatments. The monosaccharides for the crude and for the F1 and F2 fractions were identified by thin-layer chromatography to consist of rhamnose, galactose, xylose and ribose. The chemical composition and antioxidant activity (DPPH and ATBS assays) of the crude and fractions were determined. FT-IR analysis revealed that the fractions consist of sugar units, protein units, sulfate groups and uronic acids, the content of which was determined following standard methods. Highest sulfate content was obtained upon extraction at low temperature (40 oC). The sulfate content had a significant strong positive correlation with the DPPH scavenging activity, but a weak negative one with the ABTS values. On the other hand, the uronic-acid content had a significant negative correlation with the DPPH values and a positive one with the ATBS values. Highest scavenging activity on DPPH radical (35.82%) was observed for the F2 fraction from the acetone-70% extract which had the highest sulfate content, while the highest scavenging effect on ABTS (39.71%) was found for the F1 fraction from the ethanol-70% extract which had the highest uronic-acid content.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46661794","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}
This study aimed to analyze the concentrations of heavy metals and trace elements in black, green, white and oolong tea samples in different brands that are widely consumed in Jordan to assess the health risk associated with their consumption. Inductively Coupled Plasma equipped with Mass Spectrometry and Optical Emission Spectrophoto¬metry (ICP-MS/OES) were used for analysis after sample preparation. The mean concentrations of Cr, Co, Ni, Cu, Zn, As, Se, Sr, Mo, Pb, Sn, Cd, Ca, Fe, K, Mg and Na were found to be in the range of not detected to 135.4 mg/kg and 0.10–389.93 mg/kg for both infused and digested samples, respectively. The daily intake of Ca, K, Na and Mg was found in the range of 0.31–9.03% of their Recommended Dietary Intake (RDA). The Estimated Daily Intake (EDI), Target Hazard Quotient (THQ), Hazard Index (HI) and Target Cancer Risk (TR) were used for the assessment of health risks associated with the metals’ intake. THQ, HI and TR values of all elements were found to be below the allowable limits determined by the World Health Organization (WHO) and the United States Environmental Protection Agent (US-EPA), suggesting that the consumption of different tea products from the Jordanian market does not pose a significant risk to human health.
{"title":"Health-risk Assessment and Evaluation of Different Metals in Different Tea Products Consumed in Jordan \u0000Using ICP-MS and ICP-OES","authors":"","doi":"10.47014/17.2.2","DOIUrl":"https://doi.org/10.47014/17.2.2","url":null,"abstract":"This study aimed to analyze the concentrations of heavy metals and trace elements in black, green, white and oolong tea samples in different brands that are widely consumed in Jordan to assess the health risk associated with their consumption. Inductively Coupled Plasma equipped with Mass Spectrometry and Optical Emission Spectrophoto¬metry (ICP-MS/OES) were used for analysis after sample preparation. The mean concentrations of Cr, Co, Ni, Cu, Zn, As, Se, Sr, Mo, Pb, Sn, Cd, Ca, Fe, K, Mg and Na were found to be in the range of not detected to 135.4 mg/kg and 0.10–389.93 mg/kg for both infused and digested samples, respectively. The daily intake of Ca, K, Na and Mg was found in the range of 0.31–9.03% of their Recommended Dietary Intake (RDA). The Estimated Daily Intake (EDI), Target Hazard Quotient (THQ), Hazard Index (HI) and Target Cancer Risk (TR) were used for the assessment of health risks associated with the metals’ intake. THQ, HI and TR values of all elements were found to be below the allowable limits determined by the World Health Organization (WHO) and the United States Environmental Protection Agent (US-EPA), suggesting that the consumption of different tea products from the Jordanian market does not pose a significant risk to human health.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42121400","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}
The new ruthenium complex, [Ru(N-P)2(SCN)2], where N-P = 8-(diphenylphosphino)quinoline, was prepared and characterized by FT-IR, UV-Vis spectrometry and X-ray crystallography. The complex crystallized in the monoclinic system with the space group P1211. The cell parameters are a = 9.9635(7) Å, b = 18.8967(9) Å, c = 11.2651(6) Å, α = γ = 90, β = 110.474(7) . The complex has a distorted octahedral structure with cis configuration for the thiocyanate groups. The bond-length analysis indicates the following order of trans-influence: P > N(SCN-) > N(quinolone).
{"title":"Synthesis, Spectroscopic Properties and Single Crystal X-ray Structure of Dithiocyanato-N-bis[8-(diphenylphosphino)-quinoline]ruthenium(II)","authors":"","doi":"10.47014/17.2.3","DOIUrl":"https://doi.org/10.47014/17.2.3","url":null,"abstract":"The new ruthenium complex, [Ru(N-P)2(SCN)2], where N-P = 8-(diphenylphosphino)quinoline, was prepared and characterized by FT-IR, UV-Vis spectrometry and X-ray crystallography. The complex crystallized in the monoclinic system with the space group P1211. The cell parameters are a = 9.9635(7) Å, b = 18.8967(9) Å, c = 11.2651(6) Å, α = γ = 90, β = 110.474(7) . The complex has a distorted octahedral structure with cis configuration for the thiocyanate groups. The bond-length analysis indicates the following order of trans-influence: P > N(SCN-) > N(quinolone).","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41507848","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}
The mechanism of the corrosion-inhibition action of three selected triterpenoid compounds including α-amyrin, β-amyrin and Lupeol on Al(110) surface was studied using computational methods including molecular dynamic simulations and quantum chemical calculations. The relative corrosion-inhibition performance of the studied compounds was investigated. Quantum chemical parameters including fraction of electron transfer (ΔN) from the inhibitor molecule to the Al(110) surface, energy gap (ΔE), energy of the lowest unoccupied molecular orbital (ELUMO), energy of the highest occupied molecular orbital (EHOMO), global electrophilicity index (ω), global softness (σ), electronegativity (χ) and global hardness (η) were all computed. The local reactivity-indicating sites for electrophilic and nucleophilic attack were analyzed using Fukui indices, while molecular dynamic simulation was used to study their adsorption behavior on the surface of Al(110). Based on the interactions, the adsorption energy (Eads) values obtained, –49.533 kcal/mol for α-amyrin, –48.284 kcal/mol for β-amyrin and –37.654 kcal/mol for lupeol, are all negative with correspondingly low magnitudes (less than –100 kcal/mol). This shows weak and unstable adsorption structures and relatively low corrosion inhibition, suggesting a physical adsorption mechanism with the trend: α-amyrin > β-amyrin > lupeol.
{"title":"Theoretical Simulation of the Corrosion-inhibition Potentials of Triterpenoids on Aluminium Metal Surface","authors":"","doi":"10.47014/17.2.1","DOIUrl":"https://doi.org/10.47014/17.2.1","url":null,"abstract":"The mechanism of the corrosion-inhibition action of three selected triterpenoid compounds including α-amyrin, β-amyrin and Lupeol on Al(110) surface was studied using computational methods including molecular dynamic simulations and quantum chemical calculations. The relative corrosion-inhibition performance of the studied compounds was investigated. Quantum chemical parameters including fraction of electron transfer (ΔN) from the inhibitor molecule to the Al(110) surface, energy gap (ΔE), energy of the lowest unoccupied molecular orbital (ELUMO), energy of the highest occupied molecular orbital (EHOMO), global electrophilicity index (ω), global softness (σ), electronegativity (χ) and global hardness (η) were all computed. The local reactivity-indicating sites for electrophilic and nucleophilic attack were analyzed using Fukui indices, while molecular dynamic simulation was used to study their adsorption behavior on the surface of Al(110). Based on the interactions, the adsorption energy (Eads) values obtained, –49.533 kcal/mol for α-amyrin, –48.284 kcal/mol for β-amyrin and –37.654 kcal/mol for lupeol, are all negative with correspondingly low magnitudes (less than –100 kcal/mol). This shows weak and unstable adsorption structures and relatively low corrosion inhibition, suggesting a physical adsorption mechanism with the trend: α-amyrin > β-amyrin > lupeol.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49247421","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}
Between 1970–2013, huge amounts of phosphate particles were lost to the sea floor during the transport of phosphate to the port and loading it on ships sailing from the Gulf of Aqaba around the world. The dissolution of the lost phosphate was a major concern. Due to the importance of this issue, the amount of the total inorganic phosphate-phosphorus (TIP) was estimated in the sediment cores from different transects around the Old Phosphate Port (OPP). Additionally, some physical and chemical properties of seawater at OPP were measured. Samples for TIP were collected by SCUBA from 27 sites using metal pipes inserted into a certain depth (est.1.5–2 m) of the bottom. In the lab, sediments of the cores were cut into layers as thin as 25 cm to measure TIP in each layer. The phosphate concentration in each layer revealed the highest amount in layers at 75–100 cm, with an obvious gradual increase from layers at 0–25cm and from layers at 75–100 cm (91.4 and 3.0 million kg, respectively). In contrary, TIP tends to decrease from layers at 75–100 cm until layers at 150–175 cm. Obviously, phosphate concentrations decreased significantly in the layers at 150–175 cm. Based on the above estimations and taking into account the various calculations, the total mass of phosphate was around 11.5 × 106 kg. The final recommendation to the decision maker in Aqaba is / that there is no need to remove the existing phosphate.
{"title":"Estimation of the Total Inorganic Phosphate-Phosphorus in Sediments of the Old Phosphate Port at Jordan’s Gulf of Aqaba","authors":"","doi":"10.47014/17.2.5","DOIUrl":"https://doi.org/10.47014/17.2.5","url":null,"abstract":"Between 1970–2013, huge amounts of phosphate particles were lost to the sea floor during the transport of phosphate to the port and loading it on ships sailing from the Gulf of Aqaba around the world. The dissolution of the lost phosphate was a major concern. Due to the importance of this issue, the amount of the total inorganic phosphate-phosphorus (TIP) was estimated in the sediment cores from different transects around the Old Phosphate Port (OPP). Additionally, some physical and chemical properties of seawater at OPP were measured. Samples for TIP were collected by SCUBA from 27 sites using metal pipes inserted into a certain depth (est.1.5–2 m) of the bottom. In the lab, sediments of the cores were cut into layers as thin as 25 cm to measure TIP in each layer. The phosphate concentration in each layer revealed the highest amount in layers at 75–100 cm, with an obvious gradual increase from layers at 0–25cm and from layers at 75–100 cm (91.4 and 3.0 million kg, respectively). In contrary, TIP tends to decrease from layers at 75–100 cm until layers at 150–175 cm. Obviously, phosphate concentrations decreased significantly in the layers at 150–175 cm. Based on the above estimations and taking into account the various calculations, the total mass of phosphate was around 11.5 × 106 kg. The final recommendation to the decision maker in Aqaba is / that there is no need to remove the existing phosphate.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.4,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44477296","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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