Pub Date : 2020-05-01DOI: 10.15446/rev.colomb.quim.v49n2.80633
M. Rodríguez, R. D. Delgado, A. Millán, Lizeth Olvera Izaguirre, L. A. B. Jácome, M. A. Espinosa-Rodríguez, A. Hidalgo-Millán, R. Delgado-Delgado, Lizeth Olvera-Izaguirre, L. Bernal-Jácome
The nanche stone is an agricultural residue that has great potential as adsorbent. Then, the adsorption capacity of Cd(II) and Pb(II) ions present in aqueous solution was evaluated, using the stone as adsorbent. The tests performed for this purpose were the determination of point of zero charge (pH PZC ), determination of active sites (Boehm method and FTIR spectroscopy), and the development of the mathematical models of Langmuir, Freundlich, and Prausnitz-Radke through adsorption isotherms. The results obtained from the pH PZC of the nanche stone were in an acidic range (6,0), while the concentration of acid and basic sites were 0.1037 and 0.046 mol/g respectively. The infrared spectra (FTIR) detected acid functional sites associated with the phenol group, carboxylic acids, and lactones. Finally, the adsorption capacity of nanche stone to Cd(II) and Pb(II), increased with the pH, achieving percentages of removal up to 84% for Cd (II) to pH 8, and of 82% for Pb(II) to pH 5. In conclusion, the pH and the presence of acidic functional sites were decisive in the elimination of the Pb(II) and Cd(II) ions.
{"title":"Adsorción de Cd(II) y Pb(II) presentes en solución acuosa con hueso de nanche (Byrsonima crassifolia)","authors":"M. Rodríguez, R. D. Delgado, A. Millán, Lizeth Olvera Izaguirre, L. A. B. Jácome, M. A. Espinosa-Rodríguez, A. Hidalgo-Millán, R. Delgado-Delgado, Lizeth Olvera-Izaguirre, L. Bernal-Jácome","doi":"10.15446/rev.colomb.quim.v49n2.80633","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v49n2.80633","url":null,"abstract":"The nanche stone is an agricultural residue that has great potential as adsorbent. Then, the adsorption capacity of Cd(II) and Pb(II) ions present in aqueous solution was evaluated, using the stone as adsorbent. The tests performed for this purpose were the determination of point of zero charge (pH PZC ), determination of active sites (Boehm method and FTIR spectroscopy), and the development of the mathematical models of Langmuir, Freundlich, and Prausnitz-Radke through adsorption isotherms. The results obtained from the pH PZC of the nanche stone were in an acidic range (6,0), while the concentration of acid and basic sites were 0.1037 and 0.046 mol/g respectively. The infrared spectra (FTIR) detected acid functional sites associated with the phenol group, carboxylic acids, and lactones. Finally, the adsorption capacity of nanche stone to Cd(II) and Pb(II), increased with the pH, achieving percentages of removal up to 84% for Cd (II) to pH 8, and of 82% for Pb(II) to pH 5. In conclusion, the pH and the presence of acidic functional sites were decisive in the elimination of the Pb(II) and Cd(II) ions.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"49 1","pages":"30-36"},"PeriodicalIF":0.8,"publicationDate":"2020-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v49n2.80633","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49334716","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 : 2020-05-01DOI: 10.15446/rev.colomb.quim.v49n2.84249
A. Sosa, G. Romanelli, L. R. Pizzio
Tungstophosphoric acid supported on silica nanostructures (SNX#WPA) with variable diameter and mesopore size distribution were synthetized. Silica nanostructures (SNX) were prepared in octane/aqueous media using polystyrene and CTAB as organic templates. The materials were characterized by XRD, SEM, TEM and dinitrogen adsorption/desorption isotherm analysis. The octane/water ratio influenced the morphology and size of SNX prepared, as well as its pore size distribution. The SNX samples obtained using OCT/H 2 O ratios in the range 0.07-0.35 (SN4, SN5, and SN6 samples). present small (5-6 nm) and large (28-34 nm) mesopores (mainly generated by polystyrene). Large mesopores and their volume contribution were clearly higher than in the SN1, SN2, and SN3 samples. The structure and morphology of SNX#WPA samples were similar to those of the SNX. Furthermore, the characterization of all the SNX#WPA materials by FT-IR and 31 P NMR indicated the presence of undegraded [PW 12 O 40 ] 3− and [H 3-X PW 12 O 40 ] (3-X)− species. According to the potentiometric titration results, the solids presented very strong acid sites. The performance of SNX#WPA materials as catalysts in the synthesis of quinoxalines was evaluated. The yields achieved were high, without formation of by-products resulting from competitive reactions or decomposition products, so the prepared materials are highly selective and reusable catalysts.
合成了具有可变直径和孔径分布的二氧化硅负载的钨磷酸纳米结构(snx# WPA)。以聚苯乙烯和CTAB为有机模板，在辛烷/水介质中制备了二氧化硅纳米结构(SNX)。采用XRD、SEM、TEM和二氮吸附/脱附等温线对材料进行了表征。辛烷/水比对制备的SNX的形貌、尺寸以及孔径分布都有影响。使用OCT/ h2o比值在0.07-0.35范围内获得的SNX样品(SN4, SN5和SN6样品)。存在小孔(5-6 nm)和大孔(28-34 nm)(主要由聚苯乙烯产生)。大介孔及其体积贡献明显高于SN1、SN2和SN3样品。snx# WPA样品的结构和形态与SNX相似。此外，所有SNX#WPA材料的FT-IR和31p NMR表征表明存在未降解的[PW 12 O 40] 3-和[H 3- x PW 12 O 40] (3- x) -物质。根据电位滴定结果，固体呈现很强的酸位。对SNX#WPA材料作为催化剂合成喹诺啉的性能进行了评价。产率高，没有竞争性反应或分解产物产生副产物，因此制备的材料是高选择性和可重复使用的催化剂。
{"title":"Nanoestructuras de sílice, con diámetro y distribución de mesoporos variable, modificadas con ácido tungstofosfórico como catalizadores en la síntesis de quinoxalinas","authors":"A. Sosa, G. Romanelli, L. R. Pizzio","doi":"10.15446/rev.colomb.quim.v49n2.84249","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v49n2.84249","url":null,"abstract":"Tungstophosphoric acid supported on silica nanostructures (SNX#WPA) with variable diameter and mesopore size distribution were synthetized. Silica nanostructures (SNX) were prepared in octane/aqueous media using polystyrene and CTAB as organic templates. The materials were characterized by XRD, SEM, TEM and dinitrogen adsorption/desorption isotherm analysis. The octane/water ratio influenced the morphology and size of SNX prepared, as well as its pore size distribution. The SNX samples obtained using OCT/H 2 O ratios in the range 0.07-0.35 (SN4, SN5, and SN6 samples). present small (5-6 nm) and large (28-34 nm) mesopores (mainly generated by polystyrene). Large mesopores and their volume contribution were clearly higher than in the SN1, SN2, and SN3 samples. The structure and morphology of SNX#WPA samples were similar to those of the SNX. Furthermore, the characterization of all the SNX#WPA materials by FT-IR and 31 P NMR indicated the presence of undegraded [PW 12 O 40 ] 3− and [H 3-X PW 12 O 40 ] (3-X)− species. According to the potentiometric titration results, the solids presented very strong acid sites. The performance of SNX#WPA materials as catalysts in the synthesis of quinoxalines was evaluated. The yields achieved were high, without formation of by-products resulting from competitive reactions or decomposition products, so the prepared materials are highly selective and reusable catalysts.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"49 1","pages":"37-43"},"PeriodicalIF":0.8,"publicationDate":"2020-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v49n2.84249","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42694043","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}
Computational chemistry performs the modeling and calculation of physicochemical properties that allow understanding of the different molecular interactions at the nanometric scale in medical applications such as the design of controlled release systems. The PM6 model was used to analyze metformin and glibenclamide. First, the energy properties as the Gibbs free energy and enthalpies were obtained. The results showed the affinity of both drugs with water (glibenclamide: -7.96 and metformin: -11.49) due to the formation of hydrogen bonds, which were verified by the electronegativities corresponding to the dipole moment and to the partition coefficient (Log P).Subsequently, the main properties for the design of a release system using the metformin/glibenclamide complex in the chitosan hydrogel were determined. In this process it was appreciated that the Gibbs free energy (-2157.60 kcal/mol) determined the thermodynamic stability of the adsorption. In addition, the Log P (-25.82) indicated an instantaneous solubility through the formation of hydrogen bonds and were verified by the electronic distribution and the change in dipole moment.
{"title":"Determination of structural properties in the adsorption of drugs on chitosan-hydrogels for type 2 diabetes by means of the PM6 method","authors":"Nancy Liliana Delgadillo Armendariz, Norma Aurea Rangel Vásquez, Edgar Márquez Brazón","doi":"10.15446/rev.colomb.quim.v49n2.84723","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v49n2.84723","url":null,"abstract":"Computational chemistry performs the modeling and calculation of physicochemical properties that allow understanding of the different molecular interactions at the nanometric scale in medical applications such as the design of controlled release systems. The PM6 model was used to analyze metformin and glibenclamide. First, the energy properties as the Gibbs free energy and enthalpies were obtained. The results showed the affinity of both drugs with water (glibenclamide: -7.96 and metformin: -11.49) due to the formation of hydrogen bonds, which were verified by the electronegativities corresponding to the dipole moment and to the partition coefficient (Log P).Subsequently, the main properties for the design of a release system using the metformin/glibenclamide complex in the chitosan hydrogel were determined. In this process it was appreciated that the Gibbs free energy (-2157.60 kcal/mol) determined the thermodynamic stability of the adsorption. In addition, the Log P (-25.82) indicated an instantaneous solubility through the formation of hydrogen bonds and were verified by the electronic distribution and the change in dipole moment.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"1 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2020-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v49n2.84723","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42954864","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 : 2020-05-01DOI: 10.15446/rev.colomb.quim.v49n2.83766
Leenin Flores Ramos, Anthony Ruiz Soto, Alberto Isidoro Oscanoa Huaynate, Miguel Angel Cervantes Gallegos
The microalgae polar lipids are of great interest due to their application as novel natural ingredients for the cosmetic, nutritional, and pharmaceutical industry. For this reason, the present work sought to determine the effect of the main factors in the extraction and identification of polar lipids from the microalgae Nannochloropsis oceanica and Desmodesmus asymmetricus, using Box-Behnken response surface methodology design and full factorial design, respectively. These strains from the Germplasm Bank of Aquatic Organisms (BGOA – IMARPE) were grown in a greenhouse, in 30 L bioreactors, centrifuged and lyophilized. The lipids were extracted with chloroform-methanol, fractionated and analyzed with the Waters Xevo G2-XS QTOF mass spectrometer. The maximization of total lipid extraction determined an optimal value of the mass-solvent ratio of 25 mg/3 mL, an approximate ratio of chloroform-methanol 1:1 and an ultrasound bath time between 10 and 30 min. The main polar lipids identified for the N. oceanica microalgae were lysophophatidylcholine (LPC), diacylglyceryl- N , N , N -trimethylhomoserine (DGTS), digalactosyldiacylglycerol (DGDG), and monogalactosyldiacylglycerol (MGDG) and for D. asymmetricus were sulfoquinovosyl diacylglycerol (SQDG), LDGTS, DGTS, DGDG, and MGDG.
微藻极性脂质作为一种新型的天然成分在化妆品、营养品和制药工业中得到了广泛的应用。为此，本研究分别采用Box-Behnken响应面设计和全因子设计，探讨了影响海洋纳米绿藻(Nannochloropsis oceanica)和非对称桥丝藻(Desmodesmus asymmetricus)极性脂质提取和鉴定的主要因素。这些菌株来自水生生物种质资源库(BGOA - IMARPE)，在温室、30 L生物反应器中培养，离心和冻干。用氯仿-甲醇提取脂质，用Waters Xevo G2-XS QTOF质谱仪进行分馏和分析。总脂质提取的最佳条件为质量-溶剂比为25 mg/3 mL，氯仿-甲醇比为1:1，超声浸浴时间为10 ~ 30 min。鉴定出的海洋微藻主要极性脂质为溶血磷脂酰胆碱(LPC)、二酰基甘油- N, N, N -三甲基高丝氨酸(DGTS)、双半乳糖-二酰基甘油(DGDG)、单半乳糖基二酰基甘油(MGDG)和不对称天竺鼠分别为磺基异丙基二酰基甘油(SQDG)、LDGTS、DGTS、DGDG和MGDG。
{"title":"Extracción e identificación de lípidos polares de las microalgas Nannochloropsis oceanica y Desmodesmus asymmetricus","authors":"Leenin Flores Ramos, Anthony Ruiz Soto, Alberto Isidoro Oscanoa Huaynate, Miguel Angel Cervantes Gallegos","doi":"10.15446/rev.colomb.quim.v49n2.83766","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v49n2.83766","url":null,"abstract":"The microalgae polar lipids are of great interest due to their application as novel natural ingredients for the cosmetic, nutritional, and pharmaceutical industry. For this reason, the present work sought to determine the effect of the main factors in the extraction and identification of polar lipids from the microalgae Nannochloropsis oceanica and Desmodesmus asymmetricus, using Box-Behnken response surface methodology design and full factorial design, respectively. These strains from the Germplasm Bank of Aquatic Organisms (BGOA – IMARPE) were grown in a greenhouse, in 30 L bioreactors, centrifuged and lyophilized. The lipids were extracted with chloroform-methanol, fractionated and analyzed with the Waters Xevo G2-XS QTOF mass spectrometer. The maximization of total lipid extraction determined an optimal value of the mass-solvent ratio of 25 mg/3 mL, an approximate ratio of chloroform-methanol 1:1 and an ultrasound bath time between 10 and 30 min. The main polar lipids identified for the N. oceanica microalgae were lysophophatidylcholine (LPC), diacylglyceryl- N , N , N -trimethylhomoserine (DGTS), digalactosyldiacylglycerol (DGDG), and monogalactosyldiacylglycerol (MGDG) and for D. asymmetricus were sulfoquinovosyl diacylglycerol (SQDG), LDGTS, DGTS, DGDG, and MGDG.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"49 1","pages":"3-11"},"PeriodicalIF":0.8,"publicationDate":"2020-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v49n2.83766","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46989517","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 : 2020-05-01DOI: 10.15446/rev.colomb.quim.v49n2.83231
Lorelis Milian-Luperón, M. Hernández-Rodríguez, José A. Falcón-Hernández, Alexis Otero-Calvis
The agricultural economic policy of Cuba pretends to triplicate the crops of coffee and cocoa by 2021, a measure which will bring about both an increase in biomass waste and the need to find a proper method for its disposal. Slow pyrolysis process can transform lignocellulosic waste into added value products as biochar, bio-oil and gas. The present research evaluated the yield and the theoretical potential energy of co-products (biochar, bio-oil, and gas) from coffee and cocoa seed husks using the pyrolysis process as a source of friendly and renewable energy. Results indicated that coffee husks are more suitable for the production of gas with a yield of 40.4%, while cocoa seed husks are better suited for the production of bio-oil, with a yield of 37.4%. For 2021 the theoretical energy potential estimated is 8291 MWh, equivalent to 716000 kg for the coffee husks, and 1384 MWh equivalent to 121000 kg for the cocoa seed husks. The bio-char characterization indicated high contents of carbon, calcium, potassium, nitrogen, and oxygen, which makes it a suitable candidate for being used as a soil amendment. The conversion of coffee and cocoa seed husks into added value products through slow pyrolysis process will help clean the environment, decrease the greenhouse effect, and will aid farmers in the rural populations by providing them with an additional source of income.
{"title":"Obtaining bioproducts by slow pyrolysis of coffee and cocoa husks as suitable candidates for being used as soil amendment and source of energy","authors":"Lorelis Milian-Luperón, M. Hernández-Rodríguez, José A. Falcón-Hernández, Alexis Otero-Calvis","doi":"10.15446/rev.colomb.quim.v49n2.83231","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v49n2.83231","url":null,"abstract":"The agricultural economic policy of Cuba pretends to triplicate the crops of coffee and cocoa by 2021, a measure which will bring about both an increase in biomass waste and the need to find a proper method for its disposal. Slow pyrolysis process can transform lignocellulosic waste into added value products as biochar, bio-oil and gas. The present research evaluated the yield and the theoretical potential energy of co-products (biochar, bio-oil, and gas) from coffee and cocoa seed husks using the pyrolysis process as a source of friendly and renewable energy. Results indicated that coffee husks are more suitable for the production of gas with a yield of 40.4%, while cocoa seed husks are better suited for the production of bio-oil, with a yield of 37.4%. For 2021 the theoretical energy potential estimated is 8291 MWh, equivalent to 716000 kg for the coffee husks, and 1384 MWh equivalent to 121000 kg for the cocoa seed husks. The bio-char characterization indicated high contents of carbon, calcium, potassium, nitrogen, and oxygen, which makes it a suitable candidate for being used as a soil amendment. The conversion of coffee and cocoa seed husks into added value products through slow pyrolysis process will help clean the environment, decrease the greenhouse effect, and will aid farmers in the rural populations by providing them with an additional source of income.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"49 1","pages":"23-29"},"PeriodicalIF":0.8,"publicationDate":"2020-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v49n2.83231","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44988361","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 : 2020-05-01DOI: 10.15446/rev.colomb.quim.v49n2.78347
María Catalina Rosales López, Rodrigo Muñoz-Arrieta, A. Abdelnour-Esquivel
The objective of this study was to identify the emetic metabolites in different parts of the P. ipecacuanha, a plant with emetic properties. Partial phytochemical analysis was performed to determine the presence of emetine and cephaeline in leaves, stems and roots. Both alkaloids were detected in the three plant parts analyzed. Highest alkaloid content was found in roots (8.55 mg/g), followed by stems (4.05 mg/g), and the lowest was found in leaves (2.4 mg/g). The cephaeline content (8.35 mg/g) was higher than that of emetine (6.65 mg/g) in all the three organs analyzed. Toxicity analysis of the crude extract showed a LD50 of 500 mg/kg.
{"title":"Emetine and cephaeline content in plants of Psychotria ipecacuanha in Costa Rica","authors":"María Catalina Rosales López, Rodrigo Muñoz-Arrieta, A. Abdelnour-Esquivel","doi":"10.15446/rev.colomb.quim.v49n2.78347","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v49n2.78347","url":null,"abstract":"The objective of this study was to identify the emetic metabolites in different parts of the P. ipecacuanha, a plant with emetic properties. Partial phytochemical analysis was performed to determine the presence of emetine and cephaeline in leaves, stems and roots. Both alkaloids were detected in the three plant parts analyzed. Highest alkaloid content was found in roots (8.55 mg/g), followed by stems (4.05 mg/g), and the lowest was found in leaves (2.4 mg/g). The cephaeline content (8.35 mg/g) was higher than that of emetine (6.65 mg/g) in all the three organs analyzed. Toxicity analysis of the crude extract showed a LD50 of 500 mg/kg.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":" ","pages":""},"PeriodicalIF":0.8,"publicationDate":"2020-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v49n2.78347","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48185875","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}
Cesar A. Sierra, L. D. Pérez, Andrea Garzón, D. Sinuco, Juan P. Hinestroza
{"title":"Detección de minas antipersonal que contienen explosivos tipo ANFO: una revisión","authors":"Cesar A. Sierra, L. D. Pérez, Andrea Garzón, D. Sinuco, Juan P. Hinestroza","doi":"10.15446/RCQ.V49N3.8530","DOIUrl":"https://doi.org/10.15446/RCQ.V49N3.8530","url":null,"abstract":"","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":" ","pages":""},"PeriodicalIF":0.8,"publicationDate":"2020-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45634867","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: 10.15446/rev.colomb.quim.v1n49.83298
Elkin Alejandro Cruz Camacho, Juan Andrés Montoya Arguello, J. A. Ágreda Bastidas
CHEMical KINetics SimuLATOR is a Graphical User Interface for the simulation of reaction mechanisms. The interface allows the user to see and change the parameters of a reaction network within a single window. Chemkinlator comes with built-in support for three types of kinetic simulations: Time Series , which computes the concentration of all species in an interval of time in a defined model; Bifurcation diagrams, which are the result of running several Time Series simulations over gradually different kinetic rate constants; and Flow/Temperature time series, which takes into account the effect of flow in the Continuous-flow well-Stirred Tank Reactor , and the effect of temperature on the rates constants according to the Arrhenius equation. In our research group, Chemkinlator has been the primary tool used to test the predictions made by algorithms that analyze homochirality phenomena. Chemkinlator is written in C++14 and Qt, and it uses the Fortran subroutine DLSODE to solve the differential equations associated with the reaction networks. Chemkinlator is open source software under the Apache 2.0 license and can be downloaded freely from https://gitlab.com/homochirality/chemkinlator .
{"title":"CHEMical KINetics SimuLATOR (Chemkinlator): A friendly user interface for chemical kinetics simulations","authors":"Elkin Alejandro Cruz Camacho, Juan Andrés Montoya Arguello, J. A. Ágreda Bastidas","doi":"10.15446/rev.colomb.quim.v1n49.83298","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v1n49.83298","url":null,"abstract":"CHEMical KINetics SimuLATOR is a Graphical User Interface for the simulation of reaction mechanisms. The interface allows the user to see and change the parameters of a reaction network within a single window. Chemkinlator comes with built-in support for three types of kinetic simulations: Time Series , which computes the concentration of all species in an interval of time in a defined model; Bifurcation diagrams, which are the result of running several Time Series simulations over gradually different kinetic rate constants; and Flow/Temperature time series, which takes into account the effect of flow in the Continuous-flow well-Stirred Tank Reactor , and the effect of temperature on the rates constants according to the Arrhenius equation. In our research group, Chemkinlator has been the primary tool used to test the predictions made by algorithms that analyze homochirality phenomena. Chemkinlator is written in C++14 and Qt, and it uses the Fortran subroutine DLSODE to solve the differential equations associated with the reaction networks. Chemkinlator is open source software under the Apache 2.0 license and can be downloaded freely from https://gitlab.com/homochirality/chemkinlator .","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"49 1","pages":"40-47"},"PeriodicalIF":0.8,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v1n49.83298","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67052199","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}
En esta investigacion se presentan los resultados del analisis proximal de la harina de rizoma de curcuma ( Curcuma longa ), procedente de diferentes zonas del Valle del Cauca (Colombia), y de la estimacion cuantitativa de la captacion del radical 2,2-difenil-1-picrilhidrazilo (DDPH) de los extractos metanolicos de la harina. Los resultados del analisis proximal muestran que algunos parametros no presentan diferencias evidentes. Sin embargo, otros, como la grasa total, si presentan diferencias entre la curcuma de cultivos con fertilizacion convencional y agroecologica. Los valores obtenidos de las diferentes muestras para proteinas y carbohidratos estan en un rango normal promedio (9.3% y 70.5%, respectivamente), los cuales se encuentran dentro de los valores requeridos para ser un suplemento nutricional. El ensayo de captacion de radicales libres (FRS) de los extractos evidencio una actividad antioxidante de las diferentes muestras analizadas de FRS 50 (%) de 2,11 ± 0,06 µg / mL (Yumbillo, Y), 1,34 ± 0,26 µg / mL (Guacas, G), 4,22 ± 0,06 µg / mL (Magdalena, M), 9,16 ± 0,32 µg / mL (Comercial, C), 1,29 ± 0,26 µg / mL (Santa Rosa de Tapias, SR) y 1,33 ± 0,05 µg / mL (Limonar, L), los cuales fueron contrastados con los valores de quercetina (Q) 1,01 ± 0,51 µg / mL, vitamina C (V) 2,07 ± 0.45 µg / mL y piperina (P) (0,0) µg / mL. El valor nutricional proximal mas la actividad oxidante, debido a la concentracion de compuestos fenolicos, hacen de la harina de curcuma un alimento funcional.
在这个调查分析的结果出现肥大面粉curcuma根茎(curcuma longa Valle del Cauca),来自不同地区(哥伦比亚)、激进的和定量的captacion estimacion 2,2-difenil-1-picrilhidrazilo (DDPH)摘要metanolicos面粉。近端分析结果表明，部分参数无明显差异。然而，其他的，如总脂肪，姜黄在传统施肥和农业生态施肥作物之间存在差异。从不同样品中获得的蛋白质和碳水化合物值在平均正常范围内(分别为9.3%和70.5%)，这在营养补充剂所需的值内。captacion自由激进试验(10法郎)摘要evidencio抗氧化剂活动各样本10法郎50(%)2,11±0.06µg / mL (Yumbillo)、gregor±0,26µg / mL (g),加以4,22±0.06µg / mL(马格达莱纳河,M), 9,16±0.32µg / mL(经贸、(C)、1,29±0,26µg / mL (Santa Rosa的围墙,SR)和133±0.05µg / mL (Limonar、(L)、(其中冲突与quercetina (Q)的值±0.51µg / mL,维生素C (V) 2.07±0.45µg / mL和胡椒碱(P)(0.0)µg / mL。由于酚类化合物的浓度，姜黄粉的近端营养价值和氧化活性使其成为功能性食品。
{"title":"Determination of nutritional value of turmeric flour and the antioxidant activity of Curcuma longa rhizome extracts from agroecological and conventional crops of Valle del Cauca-Colombia","authors":"Diana Paola Nobile Correa, Jaime Restrepo Osorio, Orlando Zúñiga, Ruben Albeiro Sánchez Andica","doi":"10.15446/rev.colomb.quim.v1n49.79334","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v1n49.79334","url":null,"abstract":"En esta investigacion se presentan los resultados del analisis proximal de la harina de rizoma de curcuma ( Curcuma longa ), procedente de diferentes zonas del Valle del Cauca (Colombia), y de la estimacion cuantitativa de la captacion del radical 2,2-difenil-1-picrilhidrazilo (DDPH) de los extractos metanolicos de la harina. Los resultados del analisis proximal muestran que algunos parametros no presentan diferencias evidentes. Sin embargo, otros, como la grasa total, si presentan diferencias entre la curcuma de cultivos con fertilizacion convencional y agroecologica. Los valores obtenidos de las diferentes muestras para proteinas y carbohidratos estan en un rango normal promedio (9.3% y 70.5%, respectivamente), los cuales se encuentran dentro de los valores requeridos para ser un suplemento nutricional. El ensayo de captacion de radicales libres (FRS) de los extractos evidencio una actividad antioxidante de las diferentes muestras analizadas de FRS 50 (%) de 2,11 ± 0,06 µg / mL (Yumbillo, Y), 1,34 ± 0,26 µg / mL (Guacas, G), 4,22 ± 0,06 µg / mL (Magdalena, M), 9,16 ± 0,32 µg / mL (Comercial, C), 1,29 ± 0,26 µg / mL (Santa Rosa de Tapias, SR) y 1,33 ± 0,05 µg / mL (Limonar, L), los cuales fueron contrastados con los valores de quercetina (Q) 1,01 ± 0,51 µg / mL, vitamina C (V) 2,07 ± 0.45 µg / mL y piperina (P) (0,0) µg / mL. El valor nutricional proximal mas la actividad oxidante, debido a la concentracion de compuestos fenolicos, hacen de la harina de curcuma un alimento funcional.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"49 1","pages":"26-32"},"PeriodicalIF":0.8,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v1n49.79334","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67052404","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: 10.15446/rev.colomb.quim.v1n49.82156
C. Valverde, João Victor Batista Soares, André Duarte da Silva, Bruno Vieira da Luz, Daniel Junior Almeida dos Santos, Elisa Guimarães Barbosa Carvalho, Yara Cecilia Monteiro Oliveira, Hamilton Barbosa Napolitano, B. Baseia, Francisco Aparecido Pinto Osório
The use of organic as nonlinear optical materials has been intensively explored in the recent years due to the ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups. In the present work, the linear and nonlinear properties of two chalcones derivatives ( E )-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and ( E )-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), that differ by the substituent position at the phenyl ring, were studied in the presence of protic and aprotic solvents simulated by the Polarizable Continuum Model (PCM) at DFT/B3LYP/6-311+G(d) level. The static and dynamic (1064 nm) molecular parameters as the dipole moment, linear polarizability, first and second hyperpolarizabilities were studied as function of the solvent dielectric constant value. The geometrical behavior as the chemical bond angles, torsion angles, and partial charges distribution of the compounds were studied, including calculations of gap energies in various solvents. The obtained results revealed that the substituent change of CH 3 (4MP3P) to NO 2 (4NP3P) benefits the nonlinear optical properties of the compounds in the presence of the solvent media, the absolute values of the parallel first hyperpolarizability were the ones that present the greater variation.
{"title":"Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives","authors":"C. Valverde, João Victor Batista Soares, André Duarte da Silva, Bruno Vieira da Luz, Daniel Junior Almeida dos Santos, Elisa Guimarães Barbosa Carvalho, Yara Cecilia Monteiro Oliveira, Hamilton Barbosa Napolitano, B. Baseia, Francisco Aparecido Pinto Osório","doi":"10.15446/rev.colomb.quim.v1n49.82156","DOIUrl":"https://doi.org/10.15446/rev.colomb.quim.v1n49.82156","url":null,"abstract":"The use of organic as nonlinear optical materials has been intensively explored in the recent years due to the ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups. In the present work, the linear and nonlinear properties of two chalcones derivatives ( E )-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and ( E )-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), that differ by the substituent position at the phenyl ring, were studied in the presence of protic and aprotic solvents simulated by the Polarizable Continuum Model (PCM) at DFT/B3LYP/6-311+G(d) level. The static and dynamic (1064 nm) molecular parameters as the dipole moment, linear polarizability, first and second hyperpolarizabilities were studied as function of the solvent dielectric constant value. The geometrical behavior as the chemical bond angles, torsion angles, and partial charges distribution of the compounds were studied, including calculations of gap energies in various solvents. The obtained results revealed that the substituent change of CH 3 (4MP3P) to NO 2 (4NP3P) benefits the nonlinear optical properties of the compounds in the presence of the solvent media, the absolute values of the parallel first hyperpolarizability were the ones that present the greater variation.","PeriodicalId":43662,"journal":{"name":"Revista Colombiana de Quimica","volume":"49 1","pages":"33-39"},"PeriodicalIF":0.8,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.15446/rev.colomb.quim.v1n49.82156","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67052072","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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