Pub Date : 2023-11-16DOI: 10.34198/ejcs.11124.069081
L. Türker
In the present study, interactions of biotin tautomers and magnesium dication in their composites (in vacuum conditions) have been investigated within the constraints of density functional theory (DFT). Biotin may exhibit 1,3-proton tautomerism. All the composites presently considered have not only exothermic heat of formation values but also favorable Gibbs free energy of formation values. They are electronically stable. Various quantum chemical data have been collected and discussed including UV-VIS spectra. In all the cases, charge of the magnesium cation is less than the initial formal charge of +2 which means that some electron population has been transferred from biotin tautomers to the magnesium cation depending on the tautomeric structure or conformational form. The magnesium cation causes lowering of the frontier molecular orbitals in unequal extents and appears to be more effective on the LUMO energy level in some cases of the composites. Whereas in composite-B, it is more effective on the HOMO energy level. The calculated UV-VIS spectra occur in a large range of wavelengths such that some composites exhibit bathochromic shifts to above 600 nm.
本研究在密度泛函理论（DFT）的限制下，研究了生物素同素异形体与二价镁在其复合材料（真空条件下）中的相互作用。生物素可能表现出 1,3-质子同分异构现象。目前考虑的所有复合材料不仅具有放热的形成热值，而且还具有有利的吉布斯形成自由能值。它们的电子性能稳定。我们收集并讨论了各种量子化学数据，包括紫外-可见光谱。在所有情况下，镁阳离子的电荷都小于 +2 的初始形式电荷，这意味着根据同分异构体结构或构象形式的不同，一些电子群已经从生物素同分异构体转移到了镁阳离子上。镁阳离子导致前沿分子轨道降低的程度不等，在某些复合材料中，镁阳离子似乎对 LUMO 能级更有效。而在复合材料 B 中，它对 HOMO 能级的影响更大。计算得出的紫外-可见光谱波长范围较大，一些复合材料的波长超过了 600 纳米。
{"title":"Interaction of Biotin Tautomers with Magnesium Dication","authors":"L. Türker","doi":"10.34198/ejcs.11124.069081","DOIUrl":"https://doi.org/10.34198/ejcs.11124.069081","url":null,"abstract":"In the present study, interactions of biotin tautomers and magnesium dication in their composites (in vacuum conditions) have been investigated within the constraints of density functional theory (DFT). Biotin may exhibit 1,3-proton tautomerism. All the composites presently considered have not only exothermic heat of formation values but also favorable Gibbs free energy of formation values. They are electronically stable. Various quantum chemical data have been collected and discussed including UV-VIS spectra. In all the cases, charge of the magnesium cation is less than the initial formal charge of +2 which means that some electron population has been transferred from biotin tautomers to the magnesium cation depending on the tautomeric structure or conformational form. The magnesium cation causes lowering of the frontier molecular orbitals in unequal extents and appears to be more effective on the LUMO energy level in some cases of the composites. Whereas in composite-B, it is more effective on the HOMO energy level. The calculated UV-VIS spectra occur in a large range of wavelengths such that some composites exhibit bathochromic shifts to above 600 nm.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139269901","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 : 2023-10-25DOI: 10.34198/ejcs.11124.039057
Lemi Türker
In the present density functional study, some isomers of 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) have been considered within the constraints of the theory and the basis set employed (UB3LYP/6-31++G(d,p)). Various geometrical, QASR and quantum chemical properties are harvested and discussed. All the considered isomers of DNNC have exothermic heat of formation and favorable Gibbs free energy of formation values at the standard states and they are stable electronically. Based on the interfrontier molecular orbital energy gap values DNNC is found to be more sensitive to impulse stimulus than the others. Also radicals obtained from DNNC isomers considered (by the homolytic rapture of C-NO2 or N-NO2 bonds) have been focus of present interest. The radicals obtained by the cleavage of geminal C-NO2 bonds have exothermic Hº and favorable Gº values at the standard states and electronically stable as their respective parent compounds. Although, some of the radicals generated by the homolytic cleavage of N-NO2 bonds are thermo chemically exothermic and stable, like the radicals mentioned above, the radicals from the isomer having all the nitro groups in vicinal configuration decomposes by eliminating one of the geminal nitro groups.
{"title":"Some Isomers of DNNC and Radicals from Them - A DFT Treatment","authors":"Lemi Türker","doi":"10.34198/ejcs.11124.039057","DOIUrl":"https://doi.org/10.34198/ejcs.11124.039057","url":null,"abstract":"In the present density functional study, some isomers of 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) have been considered within the constraints of the theory and the basis set employed (UB3LYP/6-31++G(d,p)). Various geometrical, QASR and quantum chemical properties are harvested and discussed. All the considered isomers of DNNC have exothermic heat of formation and favorable Gibbs free energy of formation values at the standard states and they are stable electronically. Based on the interfrontier molecular orbital energy gap values DNNC is found to be more sensitive to impulse stimulus than the others. Also radicals obtained from DNNC isomers considered (by the homolytic rapture of C-NO2 or N-NO2 bonds) have been focus of present interest. The radicals obtained by the cleavage of geminal C-NO2 bonds have exothermic Hº and favorable Gº values at the standard states and electronically stable as their respective parent compounds. Although, some of the radicals generated by the homolytic cleavage of N-NO2 bonds are thermo chemically exothermic and stable, like the radicals mentioned above, the radicals from the isomer having all the nitro groups in vicinal configuration decomposes by eliminating one of the geminal nitro groups.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135217706","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 : 2023-10-25DOI: 10.34198/ejcs.11124.059068
Umeh Chiamaka Doris
This work was done to compare the qualities of soaps produced using locally made alkali and industrial made alkali. Hot method was used in the production of the soaps. The average value ± standard error of chemical parameters of the palm kernel oil were as follows; relative density (g/ml) (0.91±0.07, 0.89-0.910), saponification value (mg/KOH/g) (249.18±1.40, 189-199), iodine value (I2/100g) (18.74±0.86, 50-55), free fatty acid (mg KOH/g) (1.719±0.009, <0.5), acid value (mg/KOH/g) (3.60±0.06, ≤30). The quality parameters of soaps such as; foam stability, total fatty matter and moisture content were analyzed. The value ± standard error of the properties of soap produced with local alkali gotten from palm bunch and industrial alkali were as follows; foam stability (min-1) (4.8±0.65, 3.5±0.40), total fatty matter (72, 75), moisture content (%) (13.0, 8.20). The result showed that palm bunch alkali has almost the same properties as pure potassium hydroxide soap.
{"title":"Comparative Analysis of Soaps Produced Using Locally Made Alkali (Elaeis guineensis) and Industrial Made Alkali","authors":"Umeh Chiamaka Doris","doi":"10.34198/ejcs.11124.059068","DOIUrl":"https://doi.org/10.34198/ejcs.11124.059068","url":null,"abstract":"This work was done to compare the qualities of soaps produced using locally made alkali and industrial made alkali. Hot method was used in the production of the soaps. The average value ± standard error of chemical parameters of the palm kernel oil were as follows; relative density (g/ml) (0.91±0.07, 0.89-0.910), saponification value (mg/KOH/g) (249.18±1.40, 189-199), iodine value (I2/100g) (18.74±0.86, 50-55), free fatty acid (mg KOH/g) (1.719±0.009, <0.5), acid value (mg/KOH/g) (3.60±0.06, ≤30). The quality parameters of soaps such as; foam stability, total fatty matter and moisture content were analyzed. The value ± standard error of the properties of soap produced with local alkali gotten from palm bunch and industrial alkali were as follows; foam stability (min-1) (4.8±0.65, 3.5±0.40), total fatty matter (72, 75), moisture content (%) (13.0, 8.20). The result showed that palm bunch alkali has almost the same properties as pure potassium hydroxide soap.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135217084","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 : 2023-10-17DOI: 10.34198/ejcs.11124.031037
Francisco Sánchez-Viesca, Reina Gómez
The purpose of the article is clear up what is happening in the test tube during the Hager’s test for brucine, that is, throughout the interaction of brucine with manganese dioxide in acidic medium. The paper is a Theoretical Organic Chemistry Study based on the chemical deportment of reagent and substrate, in accordance with the reaction medium. A series of reactions occur during the test: electrophilic attack to double bond, acidolysis of organometallic intermediates, oxidation of secondary alcohol to ketone, acid catalysed hydration, reaction of enol, epoxide formation, ring opening, selective reaction of diol, and ring cleavage of seven-member ring. A yellowish-red to blood-red colour is observed after filtering residual black manganese dioxide. This is due to halochromism, present in acidic medium, since there are no chromogenic groupings.
{"title":"The Chemistry of Hager’s Test for Brucine","authors":"Francisco Sánchez-Viesca, Reina Gómez","doi":"10.34198/ejcs.11124.031037","DOIUrl":"https://doi.org/10.34198/ejcs.11124.031037","url":null,"abstract":"The purpose of the article is clear up what is happening in the test tube during the Hager’s test for brucine, that is, throughout the interaction of brucine with manganese dioxide in acidic medium. The paper is a Theoretical Organic Chemistry Study based on the chemical deportment of reagent and substrate, in accordance with the reaction medium. A series of reactions occur during the test: electrophilic attack to double bond, acidolysis of organometallic intermediates, oxidation of secondary alcohol to ketone, acid catalysed hydration, reaction of enol, epoxide formation, ring opening, selective reaction of diol, and ring cleavage of seven-member ring. A yellowish-red to blood-red colour is observed after filtering residual black manganese dioxide. This is due to halochromism, present in acidic medium, since there are no chromogenic groupings.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136032980","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 : 2023-09-30DOI: 10.34198/ejcs.11124.019029
Falalu Shuaibu Umar, Salele Yazid, Haruna Musa Dambatta, Kabiru Bashir Ahmad, Ansar Bilyamin Adam, Shittu Abubakar Muhammad
Performance evaluation of the prepared composite such as tensile strength, flexural strength, impact strength, hardness strength, and abrasion/wear resistance were carried out. The results obtained as: tensile (the epoxy is 6.25 MPa while, for the 5% bentonite reinforced composite is 6.79 MPa), flexural (the epoxy is 8.42 MPa while, for the 5% bentonite reinforced composite is 14.64 MPa), impact (the epoxy is 40.82 J/m2 while, for the 5% bentonite reinforced composite is 60.78 J/m2 ), hardness (the epoxy is 48.32 MPa while, for the 5% bentonite reinforced composite is 62.82 MPa), abrasion/wear resistance (the epoxy is 0.2410-3mm3/Nm while, for the 5% bentonite reinforced composite is 0.1410-3mm3/Nm), the results of performance evaluation shows that the epoxy resin/modified bentonite composite have potential application in surface coating, packaging, and tiles.
{"title":"Performance Evaluation of Epoxy Resin/Modified Bentonite Composite","authors":"Falalu Shuaibu Umar, Salele Yazid, Haruna Musa Dambatta, Kabiru Bashir Ahmad, Ansar Bilyamin Adam, Shittu Abubakar Muhammad","doi":"10.34198/ejcs.11124.019029","DOIUrl":"https://doi.org/10.34198/ejcs.11124.019029","url":null,"abstract":"Performance evaluation of the prepared composite such as tensile strength, flexural strength, impact strength, hardness strength, and abrasion/wear resistance were carried out. The results obtained as: tensile (the epoxy is 6.25 MPa while, for the 5% bentonite reinforced composite is 6.79 MPa), flexural (the epoxy is 8.42 MPa while, for the 5% bentonite reinforced composite is 14.64 MPa), impact (the epoxy is 40.82 J/m2 while, for the 5% bentonite reinforced composite is 60.78 J/m2 ), hardness (the epoxy is 48.32 MPa while, for the 5% bentonite reinforced composite is 62.82 MPa), abrasion/wear resistance (the epoxy is 0.2410-3mm3/Nm while, for the 5% bentonite reinforced composite is 0.1410-3mm3/Nm), the results of performance evaluation shows that the epoxy resin/modified bentonite composite have potential application in surface coating, packaging, and tiles.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136280511","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 : 2023-09-21DOI: 10.34198/ejcs.11124.001018
Lemi Türker
Geometrical isomers of dantrolene are considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Dantrolene is a skeletal muscle relaxant which interferes with the release of calcium ion from the sarcoplasmic reticulum. On the other hand, some evidence exists that dantrolene is Mg2+-dependent at least in certain species. Therefore, the present study not only considers the geometrical isomers of dantrolene but also focused on the interaction of isomers of dantrolene with Ca+2 and Mg+2 ions at the molecular level. All the systems of present interest have exothermic heat of formation values and favorable Gibbs free energy of formation values. They are electronically stable. In the case of composite from the anti isomer, Ca+2 or Mg+2 ion locates itself in the cavity/fjord formed in the composite of dantrolene whereas in the syn composite, Mg+2 prefers a location outside the cavity/fjord of the composite molecule. Various quantum chemical data have been collected and discussed including UV-VIS spectra.
{"title":"Geometrical Isomers of Dantrolene and Their Interactions with Calcium and Magnesium Cations","authors":"Lemi Türker","doi":"10.34198/ejcs.11124.001018","DOIUrl":"https://doi.org/10.34198/ejcs.11124.001018","url":null,"abstract":"Geometrical isomers of dantrolene are considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Dantrolene is a skeletal muscle relaxant which interferes with the release of calcium ion from the sarcoplasmic reticulum. On the other hand, some evidence exists that dantrolene is Mg2+-dependent at least in certain species. Therefore, the present study not only considers the geometrical isomers of dantrolene but also focused on the interaction of isomers of dantrolene with Ca+2 and Mg+2 ions at the molecular level. All the systems of present interest have exothermic heat of formation values and favorable Gibbs free energy of formation values. They are electronically stable. In the case of composite from the anti isomer, Ca+2 or Mg+2 ion locates itself in the cavity/fjord formed in the composite of dantrolene whereas in the syn composite, Mg+2 prefers a location outside the cavity/fjord of the composite molecule. Various quantum chemical data have been collected and discussed including UV-VIS spectra.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136128967","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 : 2023-09-05DOI: 10.34198/ejcs.10223.267283
A. Ehouman, Yao Valery Kouadio, Mariko Kalifa, Amara Bamba, A. Kouakou, K. Bamba, P. Niamien, Benjamin Yao
The objective of this work is to assess the inhibitory efficacy of the piroxicam molecule on copper corrosion in a 1M nitric acid medium using the mass loss technique (gravimetry). The inhibition efficiency, represented as IE (%), increases with higher concentrations and temperatures. Various adsorption isotherm models (Langmuir, El-Awady, Freundlich, and Temkin) were employed to describe the interactions between the molecule and metallic copper. The Dubinin-Radushkevich isotherm, along with the Adejo-Ekwenchi isotherm, was utilized to identify the types of adsorption. Additionally, the thermodynamic adsorption and activation functions were determined and analyzed.
{"title":"Study of the Thermodynamic Quantities of Adsorption and Activation of Piroxicam in Copper Corrosion in a Nitric Acid Environment","authors":"A. Ehouman, Yao Valery Kouadio, Mariko Kalifa, Amara Bamba, A. Kouakou, K. Bamba, P. Niamien, Benjamin Yao","doi":"10.34198/ejcs.10223.267283","DOIUrl":"https://doi.org/10.34198/ejcs.10223.267283","url":null,"abstract":"The objective of this work is to assess the inhibitory efficacy of the piroxicam molecule on copper corrosion in a 1M nitric acid medium using the mass loss technique (gravimetry). The inhibition efficiency, represented as IE (%), increases with higher concentrations and temperatures. Various adsorption isotherm models (Langmuir, El-Awady, Freundlich, and Temkin) were employed to describe the interactions between the molecule and metallic copper. The Dubinin-Radushkevich isotherm, along with the Adejo-Ekwenchi isotherm, was utilized to identify the types of adsorption. Additionally, the thermodynamic adsorption and activation functions were determined and analyzed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83818095","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 : 2023-08-16DOI: 10.34198/ejcs.10223.243266
L. Türker
Phenytoin is a long-standing, anti-seizure drug used in the treatment of epilepsy, however it has been classified as possibly carcinogenic to humans. It may exhibit 1,3- and 1,5-type proton tautomerism. In the present study, within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p), tautomerism of phenytoin has been investigated. The obtained data collected for vacuum as well as aqueous conditions indicated that the equilibrium concentration of the enol type tautomer should be low. On the other hand, lithium is often referred as an antimaniac drug and used clinically to prevent mood swings in patients with bipolar effective disorder. The present study also considers the mutual interaction of lithium cation and phenytoin at the molecular level. Both the unperturbed and perturbed (by lithium cation) phenytoin tautomers have exothermic heat of formation values and favorable Gibbs free energy of formation values. They are electronically stable. Various quantum chemical data for the unperturbed and perturbed tautomers of phenytoin have been collected and discussed.
{"title":"Perturbational Effects of Lithium Cation on Phenytoin Tautomers","authors":"L. Türker","doi":"10.34198/ejcs.10223.243266","DOIUrl":"https://doi.org/10.34198/ejcs.10223.243266","url":null,"abstract":"Phenytoin is a long-standing, anti-seizure drug used in the treatment of epilepsy, however it has been classified as possibly carcinogenic to humans. It may exhibit 1,3- and 1,5-type proton tautomerism. In the present study, within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p), tautomerism of phenytoin has been investigated. The obtained data collected for vacuum as well as aqueous conditions indicated that the equilibrium concentration of the enol type tautomer should be low. On the other hand, lithium is often referred as an antimaniac drug and used clinically to prevent mood swings in patients with bipolar effective disorder. The present study also considers the mutual interaction of lithium cation and phenytoin at the molecular level. Both the unperturbed and perturbed (by lithium cation) phenytoin tautomers have exothermic heat of formation values and favorable Gibbs free energy of formation values. They are electronically stable. Various quantum chemical data for the unperturbed and perturbed tautomers of phenytoin have been collected and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78848837","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 : 2023-08-08DOI: 10.34198/ejcs.10223.229241
S. Falalu, A. Adam, M. Zaharaddeen, K. Ahmad, A. A. Kaugama, I. A. Bilkisu
Attempts to remedy the problem of cost since most agro wastes are relatively available at low cost, these agro based materials have successfully found significant application in improving the performance of polymeric materials, In this research, a PP with rice husk and carbon nanotubes as composite material with useful application in construction and structural design were been developed. Alkali treatment is significant in enhancing the mechanical properties of the fiber through the removal amorphous portion, increases the crystallinity and strength of the natural fiber reinforced polymer composites, tensile test results shows that the ultimate tensile strength at 5% for rice husk, as shown in the results, a decline in tensile and flexural strength from 5% filled composite were attributed to agglomeration as filler concentration increased. Hence the better the dispersion of the filler in the macromolecular chains of the matrix, the better enhanced the mechanical property will be.
{"title":"Agro Based Material (Rice Husk Powder and Carbon Nanotubes) as Reinforcement in the Development of a New Polymer Bio-composite","authors":"S. Falalu, A. Adam, M. Zaharaddeen, K. Ahmad, A. A. Kaugama, I. A. Bilkisu","doi":"10.34198/ejcs.10223.229241","DOIUrl":"https://doi.org/10.34198/ejcs.10223.229241","url":null,"abstract":"Attempts to remedy the problem of cost since most agro wastes are relatively available at low cost, these agro based materials have successfully found significant application in improving the performance of polymeric materials, In this research, a PP with rice husk and carbon nanotubes as composite material with useful application in construction and structural design were been developed. Alkali treatment is significant in enhancing the mechanical properties of the fiber through the removal amorphous portion, increases the crystallinity and strength of the natural fiber reinforced polymer composites, tensile test results shows that the ultimate tensile strength at 5% for rice husk, as shown in the results, a decline in tensile and flexural strength from 5% filled composite were attributed to agglomeration as filler concentration increased. Hence the better the dispersion of the filler in the macromolecular chains of the matrix, the better enhanced the mechanical property will be.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86791648","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 : 2023-07-30DOI: 10.34198/ejcs.10223.213227
L. Türker
Betazole belongs to pyrazole type medicines and selectively targets and binds to the H2-type receptors. Tautomerism can only be demonstrated in pyrazole derivatives and not in the pyrazole itself. In the present density functional treatment of tautomers of betazole (within the constraints of density functional theory) calculations have been performed at the level of B3LYP/6-311++G(d,p). Betazole may exhibit 1,3- and 1,5-type proton tautomerism involving pyrazole ring system so that in some tautomers aromaticity of the ring is destroyed. The results have revealed that all the tautomers possess thermo chemically favorable formation values at the standard conditions and are electronically stable. Some quantum chemical and spectral properties of those tautomeric systems as well as nucleus independent chemical shift (NICS) values for the aromatic ones have been obtained and discussed.
{"title":"DFT Treatment of Betazole Tautomerism","authors":"L. Türker","doi":"10.34198/ejcs.10223.213227","DOIUrl":"https://doi.org/10.34198/ejcs.10223.213227","url":null,"abstract":"Betazole belongs to pyrazole type medicines and selectively targets and binds to the H2-type receptors. Tautomerism can only be demonstrated in pyrazole derivatives and not in the pyrazole itself. In the present density functional treatment of tautomers of betazole (within the constraints of density functional theory) calculations have been performed at the level of B3LYP/6-311++G(d,p). Betazole may exhibit 1,3- and 1,5-type proton tautomerism involving pyrazole ring system so that in some tautomers aromaticity of the ring is destroyed. The results have revealed that all the tautomers possess thermo chemically favorable formation values at the standard conditions and are electronically stable. Some quantum chemical and spectral properties of those tautomeric systems as well as nucleus independent chemical shift (NICS) values for the aromatic ones have been obtained and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87408770","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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