Pub Date : 2021-01-01DOI: 10.11648/j.mc.20210904.12
Talila Garamu Urgessa
: Soil acidity is the serious problem in the western Ethiopia. Therefore the aim of this experiment was to study the effect of different source and rates of biochar application on the selected physic chemical properties of acidic soil. The experiment involved factorial combinations of three sources biochar (maize, sesame and soybean) and five rates of biochar (0, 2, 4, 6, 8 and 10 t ha −1 ) laid out in randomized complete block design with three replications. Soil samples were collected at a depth of 0–15 cm and the selected physic chemical properties of acidic soil were analyzed by standard laboratory procedure. The result indicated that the maximum mean of soil moisture (4.3) was recorded at 8 t ha −1 of soybean biochar and all soil treated biochar were sandy clay textural class except at sesame source at 10 t ha -1 results sandy loam. They also maximum Electrical conductivity (0.087), soil pH ( H2O ) (6.81), organic carbon (2.96%), organic matter (5.10), total nitrogen (0.25%), Available K + (23.17) Available P (13.96), calcium (8.19) and base saturation percentage (79.53) were recorded from sesame source with 10 tha -1 rates but the maximum cation exchange capacity (27.18) and potassium (2.38) where recorded at from maize source at 6 t ha -1 rates of biochar while the maximum magnesium and sodium where recorded from the sesame source at 8t ha -1 rates. The result indicates that the sesame source of biochar application with the rates of 10 t ha -1 were significantly improved the physical and chemical properties of acidic soil but additional research work were needed regarding to integrated management of soil acidity is different location and different Agro-ecology.
土壤酸度是埃塞俄比亚西部的一个严重问题。因此，本试验旨在研究不同生物炭来源和施用量对酸性土壤理化性质的影响。试验采用随机完全区组设计，采用玉米、芝麻和大豆3种生物炭源和5种生物炭配比(0、2、4、6、8和10 t / h - 1)的因子组合，设置3个重复。在0 ~ 15 cm深度处采集土壤样品，采用标准实验室程序对酸性土壤的理化性质进行分析。结果表明:8 tha -1大豆生物炭土壤水分平均值最高(4.3)，除10 tha -1芝麻源砂壤土外，其余均为砂质粘土质地。最大电导率(0.087)、土壤pH (H2O)(6.81)、有机碳(2.96%)、有机质(5.10%)、全氮(0.25%)、有效钾离子(23.17)、有效磷(13.96)、钙(8.19)和碱饱和率(79.53)分别在10ha -1倍率下测定，阳离子交换量(27.18)和钾(2.38)在6 hha -1倍率下测定，镁和钠在8 hha -1倍率下测定。结果表明，芝麻源生物炭施用10 t / ha -1显著改善了酸性土壤的理化性质，但在不同地域、不同农业生态条件下对土壤酸度的综合治理还需进一步研究。
{"title":"Effect of Different Source and Rates of Biochar Application on Selected Physic-Chemical Properties of Acidic Soil in Western Ethiopia","authors":"Talila Garamu Urgessa","doi":"10.11648/j.mc.20210904.12","DOIUrl":"https://doi.org/10.11648/j.mc.20210904.12","url":null,"abstract":": Soil acidity is the serious problem in the western Ethiopia. Therefore the aim of this experiment was to study the effect of different source and rates of biochar application on the selected physic chemical properties of acidic soil. The experiment involved factorial combinations of three sources biochar (maize, sesame and soybean) and five rates of biochar (0, 2, 4, 6, 8 and 10 t ha −1 ) laid out in randomized complete block design with three replications. Soil samples were collected at a depth of 0–15 cm and the selected physic chemical properties of acidic soil were analyzed by standard laboratory procedure. The result indicated that the maximum mean of soil moisture (4.3) was recorded at 8 t ha −1 of soybean biochar and all soil treated biochar were sandy clay textural class except at sesame source at 10 t ha -1 results sandy loam. They also maximum Electrical conductivity (0.087), soil pH ( H2O ) (6.81), organic carbon (2.96%), organic matter (5.10), total nitrogen (0.25%), Available K + (23.17) Available P (13.96), calcium (8.19) and base saturation percentage (79.53) were recorded from sesame source with 10 tha -1 rates but the maximum cation exchange capacity (27.18) and potassium (2.38) where recorded at from maize source at 6 t ha -1 rates of biochar while the maximum magnesium and sodium where recorded from the sesame source at 8t ha -1 rates. The result indicates that the sesame source of biochar application with the rates of 10 t ha -1 were significantly improved the physical and chemical properties of acidic soil but additional research work were needed regarding to integrated management of soil acidity is different location and different Agro-ecology.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91375231","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}
Pub Date : 2021-01-01DOI: 10.35248/2329-6798.21.9.319
S. Arava
Brookhaven Lab scientists identified an enzyme (PHBMT1) that transfers p-hydoxybenzoate (green) to lignin building blocks in poplar. The resulting conjugate is then incorporated into the nascent lignin polymer, leading to p-hydoxybenzoate-decorated lignin. The discovery may enable scientists to engineer plants to accumulate more of this important industrial chemical building block. Credit: Brookhaven National Laboratory
{"title":"Perspective on Scientists ID Enzyme for Making Key Industrial Chemical in Plants","authors":"S. Arava","doi":"10.35248/2329-6798.21.9.319","DOIUrl":"https://doi.org/10.35248/2329-6798.21.9.319","url":null,"abstract":"Brookhaven Lab scientists identified an enzyme (PHBMT1) that transfers p-hydoxybenzoate (green) to lignin building blocks in poplar. The resulting conjugate is then incorporated into the nascent lignin polymer, leading to p-hydoxybenzoate-decorated lignin. The discovery may enable scientists to engineer plants to accumulate more of this important industrial chemical building block. Credit: Brookhaven National Laboratory","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"41 1","pages":"1-2"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81015688","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}
Pub Date : 2020-11-16DOI: 10.11648/J.MC.20200803.11
Issra Mohammed Osman Mahjoub, M. Hamza
The effects on fishes Lethrinus harak and Cephalopholis minata and on the mollusc Tridacna maxima exposed to different concentrations of heavy metals vanadium, nickel, and copper were investigated. The study indicated that the LC50 for nickel were 198.200 ppm, for L. harak, 196.041 ppm for C. minata and 198.200 ppm for T. maxima. The LC50 for copper were 197.175 ppm for L. harak, 272.932 ppm for C. minata and 272.841 ppm in T. maxima. However, LC50 for vanadium recorded 131.836 ppm for L. harak, 164.769 ppm for C. minata and 164.037 ppm for T. maxima. On the other hand, LT50 due to nickel exposure recorded 74.815, 47.963, and 95.116 hours, for L. harak, C. minata and T. maxima, respectively. LT50 due to copper recorded 35.041, 47.681, and 71.835 hours for L. harak, C. minata and T. maxima, respectively. However, LT50 for vanadium were 11.989, 47.511 and 5.792 hours for L. harak, C. minata and T. maxima, respectively. In this study no response was detected in lower concentrations of nickel and copper i.e. 4 ppm and 32 ppm, however a high response was detected with the same concentrations of vanadium. The study indicated that T. maxima, was more tolerant for heavy metals pollution than L. harak and C. minata. Nickel concentrations detected in tissues analysis were 0.561-0.04 ppm, 0.421-0.02 ppm and 0.871-0.03 ppm for L. harak, C. minata and T. maxima, respectively. While copper concentrations recorded 1.1030-0.09 ppm, 0.4060-0.02 ppm and 1.35-0.03 ppm for L. harak, C. minata and T. maxima, respectively. However, vanadium concentrations, recorded 0.010-0.00 ppm, 0.04-0.014-0.01 ppm and 0.042-0.00 ppm for L. harak, C. minata, and T. maxima, respectively.
{"title":"Effects of Heavy Metals Pollution on Some Fish and Mollusc Species from Port Sudan, Sudan","authors":"Issra Mohammed Osman Mahjoub, M. Hamza","doi":"10.11648/J.MC.20200803.11","DOIUrl":"https://doi.org/10.11648/J.MC.20200803.11","url":null,"abstract":"The effects on fishes Lethrinus harak and Cephalopholis minata and on the mollusc Tridacna maxima exposed to different concentrations of heavy metals vanadium, nickel, and copper were investigated. The study indicated that the LC50 for nickel were 198.200 ppm, for L. harak, 196.041 ppm for C. minata and 198.200 ppm for T. maxima. The LC50 for copper were 197.175 ppm for L. harak, 272.932 ppm for C. minata and 272.841 ppm in T. maxima. However, LC50 for vanadium recorded 131.836 ppm for L. harak, 164.769 ppm for C. minata and 164.037 ppm for T. maxima. On the other hand, LT50 due to nickel exposure recorded 74.815, 47.963, and 95.116 hours, for L. harak, C. minata and T. maxima, respectively. LT50 due to copper recorded 35.041, 47.681, and 71.835 hours for L. harak, C. minata and T. maxima, respectively. However, LT50 for vanadium were 11.989, 47.511 and 5.792 hours for L. harak, C. minata and T. maxima, respectively. In this study no response was detected in lower concentrations of nickel and copper i.e. 4 ppm and 32 ppm, however a high response was detected with the same concentrations of vanadium. The study indicated that T. maxima, was more tolerant for heavy metals pollution than L. harak and C. minata. Nickel concentrations detected in tissues analysis were 0.561-0.04 ppm, 0.421-0.02 ppm and 0.871-0.03 ppm for L. harak, C. minata and T. maxima, respectively. While copper concentrations recorded 1.1030-0.09 ppm, 0.4060-0.02 ppm and 1.35-0.03 ppm for L. harak, C. minata and T. maxima, respectively. However, vanadium concentrations, recorded 0.010-0.00 ppm, 0.04-0.014-0.01 ppm and 0.042-0.00 ppm for L. harak, C. minata, and T. maxima, respectively.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75251499","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}
Pub Date : 2020-01-01DOI: 10.35248/2329-6798.20.8.270
M. Swoope
General Chemistry is an essential subject area pertinent and prudent to numerous disciplines, careers and significant areas of life. However, many students are fearful and not knowledgeable about what truly impacts student outcomes in General Chemistry. At any level, chemistry courses can provide access to many different research opportunities and career options. Though students may enter their chemistry courses with the aforementioned in mind, many become disillusioned and hopeless after having participated in a few class sessions. Despite their best intentions, students often feel lost and ultimately discouraged. There is a myriad of reasons as to why students begin to feel this way though some of the more prominent factors include self-confidence; previous educational opportunities and experiences; instructional methods; learning styles; and environmental influences. Nevertheless, it is critical to student achievement that those factors that impact student outcomes be examined and addressed.
{"title":"What Impacts the Student Outcome in General Chemistry","authors":"M. Swoope","doi":"10.35248/2329-6798.20.8.270","DOIUrl":"https://doi.org/10.35248/2329-6798.20.8.270","url":null,"abstract":"General Chemistry is an essential subject area pertinent and prudent to numerous disciplines, careers and significant areas of life. However, many students are fearful and not knowledgeable about what truly impacts student outcomes in General Chemistry. At any level, chemistry courses can provide access to many different research opportunities and career options. Though students may enter their chemistry courses with the aforementioned in mind, many become disillusioned and hopeless after having participated in a few class sessions. Despite their best intentions, students often feel lost and ultimately discouraged. There is a myriad of reasons as to why students begin to feel this way though some of the more prominent factors include self-confidence; previous educational opportunities and experiences; instructional methods; learning styles; and environmental influences. Nevertheless, it is critical to student achievement that those factors that impact student outcomes be examined and addressed.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"47 1","pages":"1-3"},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80861842","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}
Pub Date : 2020-01-01DOI: 10.35248/2329-6798.20.8.276
S. Bharadwaj
The LC method for the determination of test procedures of Assay for Amlodipine Besylate and Telmisartan HCl in bulk drug, and tablets were simple, reliable, sensitive and less time consuming. The positivity of the present working procedures was a simple isocratic method. The present method can be used for rapid and precise quantification of Amlodipine Besylate and Telmisartan HCl. The present work showing a validation with highly sensitive and selective method for the estimation of Amlodipine Besylate and Telmisartan HCl in pharmaceutical dosage forms.
{"title":"A Validated Rp-Hplc Method for Tablets Containing Amlodipine Besylate and Telmisartan Hcl as Active Pharmaceutical Ingredient","authors":"S. Bharadwaj","doi":"10.35248/2329-6798.20.8.276","DOIUrl":"https://doi.org/10.35248/2329-6798.20.8.276","url":null,"abstract":"The LC method for the determination of test procedures of Assay for Amlodipine Besylate and Telmisartan HCl in bulk drug, and tablets were simple, reliable, sensitive and less time consuming. The positivity of the present working procedures was a simple isocratic method. The present method can be used for rapid and precise quantification of Amlodipine Besylate and Telmisartan HCl. The present work showing a validation with highly sensitive and selective method for the estimation of Amlodipine Besylate and Telmisartan HCl in pharmaceutical dosage forms.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"1 1","pages":"1-6"},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91140402","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}
Pub Date : 2019-12-05DOI: 10.11648/J.MC.20190704.15
Md Nazrul Islam, M. A. Gafur
Today we are more concern about the environment. Synthetic polymers are the most responsible pollutant for environmental pollution. Good replacing agents for the synthetic polymers are the natural polymer. That is why the uses of natural fiber reinforced composites are increasing day-by-day. In this research natural polymer coir fiber was used as the reinforcing agent with the synthetic polymer polypropylene. PP-coir composites were fabricated using a simple hot press molding method. The prepared composites were characterized by the density, tensile, and flexural properties. The effect of fiber addition on some physical and mechanical properties was evaluated. The density increases with the increase of fiber addition. The tensile strength of fabricated product increases with the increase of fiber addition up to 10% (wt.) and then decreases continuously. The elongation of fabricated product decreases with the increase of fiber addition continuously. The changes in the mechanical properties were broadly related to the accompanying interfacial bonding of PP- coir composites (PPCC). It revealed that the introduction of short coir fiber led to a slightly improved thermo oxidative stability of PP- Coir composites. The flexural strain of fabricated product decreases continuously with the increase of fiber addition. But here untreated fiber reinforced composites show higher strain than that of treated fiber reinforced composites.
{"title":"PP-coir Composites (PPCC): Fabrication and Study of Flexural Properties","authors":"Md Nazrul Islam, M. A. Gafur","doi":"10.11648/J.MC.20190704.15","DOIUrl":"https://doi.org/10.11648/J.MC.20190704.15","url":null,"abstract":"Today we are more concern about the environment. Synthetic polymers are the most responsible pollutant for environmental pollution. Good replacing agents for the synthetic polymers are the natural polymer. That is why the uses of natural fiber reinforced composites are increasing day-by-day. In this research natural polymer coir fiber was used as the reinforcing agent with the synthetic polymer polypropylene. PP-coir composites were fabricated using a simple hot press molding method. The prepared composites were characterized by the density, tensile, and flexural properties. The effect of fiber addition on some physical and mechanical properties was evaluated. The density increases with the increase of fiber addition. The tensile strength of fabricated product increases with the increase of fiber addition up to 10% (wt.) and then decreases continuously. The elongation of fabricated product decreases with the increase of fiber addition continuously. The changes in the mechanical properties were broadly related to the accompanying interfacial bonding of PP- coir composites (PPCC). It revealed that the introduction of short coir fiber led to a slightly improved thermo oxidative stability of PP- Coir composites. The flexural strain of fabricated product decreases continuously with the increase of fiber addition. But here untreated fiber reinforced composites show higher strain than that of treated fiber reinforced composites.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87737495","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}
Pub Date : 2019-10-30DOI: 10.11648/J.MC.20190704.13
Yohannse Habteyesus Yitagesu, Kebede Dinkecha
This study was conducted with an aim to analyze the spatial variability of soil properties with depth under cement dust pollution areas. In soil there is nutrient variation in different depths, the variations can also affected by the anthropogenic factors. In this study, the nutrient variation between soil depths (0-20cm & 20-40cm) in cement dust pollution fields has been assessed. A total of 72 soil samples from 0-20cm & 20-40cm depths at different distance from the factories (0-500m, 500-1500m & ≈4000m) were collected and analyzed at Holeta agricultural chemistry laboratory. The parameters analyzed includes: major physico-chemical properties (Total Nitrogen, Organic carbon, Potassium, Phosphorus, pH, Moisture, soil texture, Bulk density, SO4-S and Cation Exchange Capacity). One-way ANOVA were used to compare the mean values between experimental fields (distance from the factory and soil depths) with SPSS statistical software. At p<0.05, there is no significance differences is occurs in the analyzed parameters between soil depths. However trends have shown that the PH, Organic carbon, Total Nitrogen, clay content, Phosphorus, Potassium and Sulfur level declines top to down (from 0-20cm to 20-40cm depths). The trends of Soil bulk density increased from top to bottom, this might be due to loading effect. Electric conductivity decline with soil depths near to the factory but increased top to bottom as far from the factories. From the data, the cement dust pollution can influence in nutrient variations and therefore need to monitor to regulate the pollution of emanate dust.
{"title":"Soil Nutrient Variations Between Soil Depths (0-20cm & 20-40cm) Around Cement Factories, Ethiopia","authors":"Yohannse Habteyesus Yitagesu, Kebede Dinkecha","doi":"10.11648/J.MC.20190704.13","DOIUrl":"https://doi.org/10.11648/J.MC.20190704.13","url":null,"abstract":"This study was conducted with an aim to analyze the spatial variability of soil properties with depth under cement dust pollution areas. In soil there is nutrient variation in different depths, the variations can also affected by the anthropogenic factors. In this study, the nutrient variation between soil depths (0-20cm & 20-40cm) in cement dust pollution fields has been assessed. A total of 72 soil samples from 0-20cm & 20-40cm depths at different distance from the factories (0-500m, 500-1500m & ≈4000m) were collected and analyzed at Holeta agricultural chemistry laboratory. The parameters analyzed includes: major physico-chemical properties (Total Nitrogen, Organic carbon, Potassium, Phosphorus, pH, Moisture, soil texture, Bulk density, SO4-S and Cation Exchange Capacity). One-way ANOVA were used to compare the mean values between experimental fields (distance from the factory and soil depths) with SPSS statistical software. At p<0.05, there is no significance differences is occurs in the analyzed parameters between soil depths. However trends have shown that the PH, Organic carbon, Total Nitrogen, clay content, Phosphorus, Potassium and Sulfur level declines top to down (from 0-20cm to 20-40cm depths). The trends of Soil bulk density increased from top to bottom, this might be due to loading effect. Electric conductivity decline with soil depths near to the factory but increased top to bottom as far from the factories. From the data, the cement dust pollution can influence in nutrient variations and therefore need to monitor to regulate the pollution of emanate dust.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81238866","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}
Pub Date : 2019-10-09DOI: 10.11648/J.MC.20190704.11
Adenidji Ganiyou, Kicho Denis Yapo, D. Zon, M. Koné
Hydrogen bonding is an essential interaction in nature and plays a crucial role in many formations of materials and biological processes, requiring a deeper understanding of its formation. Benzimidazole is an important structural unit found in a large number of natural and pharmacologically active molecules. In the present work, the electronic structures and properties and relatives stabilities of a series of (E)-1-(1H-benzo[d]imidazol-2-yl)-3-phenylprop-2-en-1-one monomers and dimers have been studied by density functional theory using B3LYP 6-31+G (d, p) calculation level. the strengths of the noncovalent interactions have been analyzed in terms of the QTAIM analysis, NCI analysis and natural bond orbital approaches. It was found that the dimers are formed by double N-H⋯O hydrogen bond. QTAIM analysis proved the presence of intramolecular hydrogen bond in monomers and coexistence of intramolecular and intermolecular hydrogen bond in dimers. Frequency analysis show that intermolecular N-H⋯O interactions are proper hydrogen bond while intramolecular C-H⋯N, C-H⋯O, C-H⋯H-C interactions are improper hydrogen bond. NBO and NCI analyses confirm the existence of hydrogen bonds in the studied monomers and dimers. The presence of weakly electron acceptor group on benzene ring favor the total interaction energy of dimerization.
{"title":"Theoretical Investigations of Hydrogen Bonding Interactions of (E)-1-(1H-Benzo[d]imidazol-2-yl)-3-Phenylprop-2-en-1-one Momoners and Dimers: NBO, QTAIM and NCI Study","authors":"Adenidji Ganiyou, Kicho Denis Yapo, D. Zon, M. Koné","doi":"10.11648/J.MC.20190704.11","DOIUrl":"https://doi.org/10.11648/J.MC.20190704.11","url":null,"abstract":"Hydrogen bonding is an essential interaction in nature and plays a crucial role in many formations of materials and biological processes, requiring a deeper understanding of its formation. Benzimidazole is an important structural unit found in a large number of natural and pharmacologically active molecules. In the present work, the electronic structures and properties and relatives stabilities of a series of (E)-1-(1H-benzo[d]imidazol-2-yl)-3-phenylprop-2-en-1-one monomers and dimers have been studied by density functional theory using B3LYP 6-31+G (d, p) calculation level. the strengths of the noncovalent interactions have been analyzed in terms of the QTAIM analysis, NCI analysis and natural bond orbital approaches. It was found that the dimers are formed by double N-H⋯O hydrogen bond. QTAIM analysis proved the presence of intramolecular hydrogen bond in monomers and coexistence of intramolecular and intermolecular hydrogen bond in dimers. Frequency analysis show that intermolecular N-H⋯O interactions are proper hydrogen bond while intramolecular C-H⋯N, C-H⋯O, C-H⋯H-C interactions are improper hydrogen bond. NBO and NCI analyses confirm the existence of hydrogen bonds in the studied monomers and dimers. The presence of weakly electron acceptor group on benzene ring favor the total interaction energy of dimerization.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75205822","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}
Pub Date : 2019-09-29DOI: 10.11648/J.MC.20190703.13
S. A. Idris
Mercury is recognized internationally as an important pollutant since mercury and its compounds are persistent, bioaccumulative and toxic, and pose human and ecosystem risks. A critical aspect of mercury cycling is its bioaccumulation, mainly as methylmercury, along the contaminated water with mercury resulting in high risk of human. Adsorption of mercury from water samples on mesoporous silica, mercaptopropyl functionalysed-SBA-15 (MP-SBA-15) and diethylenetriamine functionalysed-SBA-15 (DETA-SBA-15) has been studied. SBA-15 was prepared by using Pluronic P123, PEO20PPO70PEO20 and tetraethylorthosilicate. Surface modification of SBA-15 was carried out by MP-TMS or DETA-TMS to produce MP-SBA-15 or DETA-SBA-15, respectively. SBA-15 and functionalised SBA-15 materials were characterised for BET surface area, pore size and pore volume. The adsorption kinetics and adsorption isotherms of functionalised SBA-15 for mercury were investigated. Results revealed that the adsorption kinetics were fitted by a pseudo-second-order reaction model and the adsorption thermodynamic parameters ΔH°, ΔS° and ΔE° were 42.08 kJ/mol, 210.3 J/mol.K and 7.20 kJ/mol, respectively for DETA-SBA-15; 101.85 kJ/mol, 397.7 J/mol.K and 23.28 kJ/mol, respectively for MP-SBA-15. Langmuir and Freundlich isotherm models were also applied to analyse the experimental data and to predict the relevant isotherm parameters. The best interpretation for the experimental data was given by the Langmuir isotherm equation. The results indicate that the structure of the materials affects the adsorption behavior. These materials show a potential for the application as effective and selective adsorbents for Hg(II) removal from water.
{"title":"Adsorption, Kinetic and Thermodynamic Studies for Mercury Extraction from Water Samples Using Mesoporous Silica","authors":"S. A. Idris","doi":"10.11648/J.MC.20190703.13","DOIUrl":"https://doi.org/10.11648/J.MC.20190703.13","url":null,"abstract":"Mercury is recognized internationally as an important pollutant since mercury and its compounds are persistent, bioaccumulative and toxic, and pose human and ecosystem risks. A critical aspect of mercury cycling is its bioaccumulation, mainly as methylmercury, along the contaminated water with mercury resulting in high risk of human. Adsorption of mercury from water samples on mesoporous silica, mercaptopropyl functionalysed-SBA-15 (MP-SBA-15) and diethylenetriamine functionalysed-SBA-15 (DETA-SBA-15) has been studied. SBA-15 was prepared by using Pluronic P123, PEO20PPO70PEO20 and tetraethylorthosilicate. Surface modification of SBA-15 was carried out by MP-TMS or DETA-TMS to produce MP-SBA-15 or DETA-SBA-15, respectively. SBA-15 and functionalised SBA-15 materials were characterised for BET surface area, pore size and pore volume. The adsorption kinetics and adsorption isotherms of functionalised SBA-15 for mercury were investigated. Results revealed that the adsorption kinetics were fitted by a pseudo-second-order reaction model and the adsorption thermodynamic parameters ΔH°, ΔS° and ΔE° were 42.08 kJ/mol, 210.3 J/mol.K and 7.20 kJ/mol, respectively for DETA-SBA-15; 101.85 kJ/mol, 397.7 J/mol.K and 23.28 kJ/mol, respectively for MP-SBA-15. Langmuir and Freundlich isotherm models were also applied to analyse the experimental data and to predict the relevant isotherm parameters. The best interpretation for the experimental data was given by the Langmuir isotherm equation. The results indicate that the structure of the materials affects the adsorption behavior. These materials show a potential for the application as effective and selective adsorbents for Hg(II) removal from water.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90184461","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 2-phenylbenzothiazole derivatives have antitumor activities. Work has shown that these derivatives have mesomeric forms. The electrophilic centers of these mesomers form adducts with the nucleophilic centers of deoxyribonucleic acid (DNA). These adducts destroy the tumor cells and prevent the proliferation of these. In this sense, the knowledge of electrophilic sites, nucleophiles and the capacity to protonate these derivatives is therefore useful if we want to know their future in the biological environment. Using DFT/B3LYP method associated with the bases 6-31G (d, p) and 6-31+G (d, p), this work aims at determining the preferential protonation site, the electrophilic and nucleophilic centers of six 2-phenylbenzothiazole. This study also analyzes the stability of these derivatives. Calculations are carried out in gas and aqueous phases. Results show that fluorinated derivatives are the most stable. 2-(4-aminophenyl) benzothiazoles are the most reactive. The atoms carbon C4, C5 and C6 of benzothiazole ring are the most electrophilic. Interactions of these derivatives with nucleophilic centers of deoxyribonucleic acid (DNA) will probably be at these atoms. Nitrogen sp2 (N1) of benzothiazole ring remains the most nucleophilic center and the preferential site of protonation in all the molecules studied. These results highlight the influence of the substituents on the basicity of the nitrogen sp2 (N1) and reactivity of the 2-phenylbenzothiazole derivatives studied.
{"title":"A Theoretical Study on the Stability, Reactivity and Protonic Affinity of 2-Phenylbenzothiazole Derivatives","authors":"Bede Affoué Lucie, Koné Soleymane, N’guessan Boka Robert, Yapo Kicho Denis, Ziao Nahossé","doi":"10.11648/j.mc.20190703.14","DOIUrl":"https://doi.org/10.11648/j.mc.20190703.14","url":null,"abstract":"The 2-phenylbenzothiazole derivatives have antitumor activities. Work has shown that these derivatives have mesomeric forms. The electrophilic centers of these mesomers form adducts with the nucleophilic centers of deoxyribonucleic acid (DNA). These adducts destroy the tumor cells and prevent the proliferation of these. In this sense, the knowledge of electrophilic sites, nucleophiles and the capacity to protonate these derivatives is therefore useful if we want to know their future in the biological environment. Using DFT/B3LYP method associated with the bases 6-31G (d, p) and 6-31+G (d, p), this work aims at determining the preferential protonation site, the electrophilic and nucleophilic centers of six 2-phenylbenzothiazole. This study also analyzes the stability of these derivatives. Calculations are carried out in gas and aqueous phases. Results show that fluorinated derivatives are the most stable. 2-(4-aminophenyl) benzothiazoles are the most reactive. The atoms carbon C4, C5 and C6 of benzothiazole ring are the most electrophilic. Interactions of these derivatives with nucleophilic centers of deoxyribonucleic acid (DNA) will probably be at these atoms. Nitrogen sp2 (N1) of benzothiazole ring remains the most nucleophilic center and the preferential site of protonation in all the molecules studied. These results highlight the influence of the substituents on the basicity of the nitrogen sp2 (N1) and reactivity of the 2-phenylbenzothiazole derivatives studied.","PeriodicalId":18605,"journal":{"name":"Modern Chemistry & Applications","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85468142","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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