Journal of the Mexican Chemical Society最新文献

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Alpha-glucosidase and Alpha-amylase Inhibitors Derived from Naturally Occurring Prenylated Isoflavones 从天然异黄酮中提取的α-葡萄糖苷酶和α-淀粉酶抑制剂
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2024-01-01 DOI: 10.29356/jmcs.v68i1.2129
Brandón Hernández, María del Carmen Cruz, Omar Gómez, Elvia Becerra, Fabiola Eloisa Jiménez, Aarón Mendieta
{"title":"Alpha-glucosidase and Alpha-amylase Inhibitors Derived from Naturally Occurring Prenylated Isoflavones","authors":"Brandón Hernández, María del Carmen Cruz, Omar Gómez, Elvia Becerra, Fabiola Eloisa Jiménez, Aarón Mendieta","doi":"10.29356/jmcs.v68i1.2129","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.2129","url":null,"abstract":"A series of prenylated isoflavones were synthesized to evaluate their inhibitory effect against α-glucosidase and α-amylase enzymes, analyzing the bioisosteric effect of the linear or cyclized prenyl moiety in these benzopyran derivatives. Compound 5a exhibited higher α-glucosidase inhibition (IC50 = 60.5 µM) and lower α-amylase inhibition (IC50 = 85.0 µM) compared to acarbose (IC50 = 527.5 µM for α-glucosidase and 20.1 µM for α-amylase). In contrast, prenylated isoflavone 5c showed higher inhibition in both enzymes (IC50 = 17.6 µM for α-glucosidase and 21.2 µM for α-amylase). This suggests that the attachment of a prenyl moiety to the 7-hydroxy group of isoflavone provides higher inhibition in the enzymes α-glucosidase and α-amylase. Docking studies of compounds 5a and 5c displayed key interactions towards both enzymes. The type of inhibition for 5c was analyzed, where the results indicate a competitive inhibition of both α-glucosidase and α-amylase. Finally, ADMET studies support that compounds 5a and 5c are candidates for the design of novel isoflavones derivatives with antidiabetic potential.   Resumen. Una serie de isoflavonas preniladas se sintetizaron para evaluar su efecto inhibidor sobre las enzimas α-glucosidasa y α-amilasa, analizando el efecto bioisotérico del fragmento prenilo tipo lineal o ciclado en estos benzopiranos derivados. El compuesto 5a exhibió una inhibición alta de α-glucosidasa (CI50 = 60.5 µM) y una inhibición más baja de α-amilasa (CI50 = 85.0 µM, respectivamente) en comparación con acarbosa (CI50 = 527.5 y 20.1 µM). La isoflavona prenilada 5c mostró mayor inhibición en ambas enzimas (CI50 = 17.7 µM para α-glucosidasa y 21.2 µM para α-amilasa). Esto sugiere que la unión del fragmento prenilo al hidroxilo de la posición 7 de la isoflavona ocasiona una mayor inhibición en las enzimas α-glucosidasa y α-amilasa. Los compuestos 5a y 5c mostraron interacciones clave hacia el sitio activo de ambas enzimas, de acuerdo con los cálculos de acoplamiento. Se analizó el tipo de inhibición para 5c, donde los resultados indican una inhibición competitiva tanto de α-glucosidasa como de α-amilasa. Finalmente, los estudios ADMET respaldan que los compuestos 5a and 5c son candidatos para el diseño de nuevos derivados de isoflavonas con potencial antidiabético.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139127996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Evaluation of the Antifungal Sensibility of Novel Thienopyridine 1,2,3-Triazole Derivatives 新型噻吩并吡啶 1,2,3-三唑衍生物的合成与抗真菌敏感性评估
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2024-01-01 DOI: 10.29356/jmcs.v68i1.1917
Alejandra Ramírez-Villalva, Claudia Cervantes-Rebolledo, Carlos A. González-González, Salvador Mastachi-Loza
{"title":"Synthesis and Evaluation of the Antifungal Sensibility of Novel Thienopyridine 1,2,3-Triazole Derivatives","authors":"Alejandra Ramírez-Villalva, Claudia Cervantes-Rebolledo, Carlos A. González-González, Salvador Mastachi-Loza","doi":"10.29356/jmcs.v68i1.1917","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1917","url":null,"abstract":"The family of compounds known as azoles are part of most of the antimicrobial drugs used for the treatment of infections. Within this family triazoles have been extensively studied as pharmacophores with very promising results. In this work, four novel trisubstituted 1,2,3-triazole compounds with a thienopyridine moiety (1a,b; 2a,b) were synthesized through an azide-enolate 1,3-dipolar cycloaddition. Their cheminformatic properties were calculated using simulation software available online such as Molinspiration, Molsoft, Osiris Property Explorer, pkCSM, SwissADME, and GUSA. The results provided important information which allowed us to consider the evaluation of the antifungal activity of these novel compounds. Therefore, the antifungal activity of these compounds was evaluated in vitro against four filamentous fungi, including Aspergillus fumigatus ATCC 16907, Trichosporon cutaneum ATCC 28592, Rhizopus oryzae ATCC 10329, and Mucor hiemalis ATCC 8690; as well as six species of yeast from the Candida genus; C. albicans ATCC 10231, C. utilis ATCC 9226, C. tropicalis ATCC 13803, C. parapsilosis ATCC 22019, C. glabrata ATCC 34138 and C. krusei ATCC 14243 The sensibility studies suggest that compounds 1b, 2a and 2b can be considered  candidates for complementary biological studies due to the exhibited antifungal activity.   Resumen. La familia de compuestos conocidos como azoles forman parte de la mayoría de los medicamentos utilizados para el tratamiento de infecciones. Dentro de este grupo, los triazoles han sido extensamente estudiados como farmacóforos con resultados muy prometedores. En este trabajo, se sintetizaron cuatro nuevos 1,2,3-triazoles trisustituidos, que incluyen un anillo de tienopiridina en su estructura (1a,b; 2a,b) a través de una cicloadición 1,3-dipolar del tipo azida-enolato. Sus propiedades quimio informáticas fueron calculadas utilizando programas de simulación encontrados en línea como Molinspiration, Molsoft, Osiris Property Explorer, pkCSM, SwissADME y GUSAR. Los resultados obtenidos presentaron información importante que permitió considerar la evaluación de la actividad antifúngica de estos nuevos compuestos. Por lo tanto, esta actividad fue evaluada in vitro en cuatro cepas de hogos filamentosos, incluyendo Aspergillus fumigatus ATCC 16907, Trichosporon cutaneum ATCC 28592, Rhizopus oryzae ATCC 10329, and Mucor hiemalis ATCC 8690, así como también seis especies de levaduras del género Candida; C. albicans ATCC 10231, C. utilis ATCC 9226, C. tropicalis ATCC 13803, C. parapsilosis ATCC 22019, C. glabrata ATCC 34138 and C. krusei ATCC 14243. En estos estudios se observó que los compuestos 1a, 2a, y 2b pueden ser considerados para estudios posteriores de la evaluación biológica debido a la inhibición observada.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139126383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
4(S)-Benzyl-1,3-thiazolidin-2-one a Novel Chiral Auxiliary for Asymmetric Aldol Coupling through Titanium Enolates 4(S)-苄基-1,3-噻唑烷-2-酮是通过钛烯醇进行不对称醛醇偶联的新型手性助剂
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2024-01-01 DOI: 10.29356/jmcs.v68i1.2067
Dulce M. Mejia-Nuñez, Salvador Mastachi-Loza, Diego Martínez-Otero, M. Romero-Ortega
{"title":"4(S)-Benzyl-1,3-thiazolidin-2-one a Novel Chiral Auxiliary for Asymmetric Aldol Coupling through Titanium Enolates","authors":"Dulce M. Mejia-Nuñez, Salvador Mastachi-Loza, Diego Martínez-Otero, M. Romero-Ortega","doi":"10.29356/jmcs.v68i1.2067","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.2067","url":null,"abstract":"The chlorotitanium enolate of N-propionyl-4(S)-benzyl-1,3-thiazolidin-2-one, was condensed with aryl aldehydes, in good diastereoselectivity to give the ‘Evans syn’ aldol (73:27 - 97:3), using equimolar amounts of titanium tetrachloride (1.5 equiv), and N,N-diisopropylethylamine (DIPEA). The facial selectivity in the aldol additions probably involves a non-chelated transition state. In all aldol reactions, the presence of a minor product, the ‘non-Evans syn’ aldol, was obtained and confirmed by X-ray diffraction analysis of a single-crystal compound containing the mixture of diastereoisomers. The chiral auxiliary in these 1,3-thiazolidin-2-one aldol derivatives can be easily removed by nucleophilic species through acyl substitution.   Resumen. El enolato de clorotitanio de N-propionil-4(S)-bencil-1,3-tiazolidin-2-ona, fue condensado con arilaldehídos, con buena diastereoselectividad produciendo el aldol “syn Evans” (73:27 - 97:3), utilizando cantidades equimolares de tetracloruro de titanio (1.5 equiv) y N,N-diisopropiletilamina (DIPEA). La selectividad facial en las adiciones aldólicas probablemente implica un estado de transición no-quelatado. En todas las reacciones aldólicas, la presencia de un producto minoritario, él aldol “non-Evans”, fue obtenido y confirmado por el análisis de difracción de rayos-X de monocristal de una mezcla de los diastereoisómeros. El auxiliar quiral en estos derivados de 1,3-tiazolidin-2-onas puede ser removido fácilmente por especies nucleofílicas a través de la sustitución del grupo acilo.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139129531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Contribution of Dispersion to the Intrinsic Energy Barriers of Neutral Model Diels-Alder Reactions 分散对中性模型 Diels-Alder 反应内在能量障碍的贡献
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2024-01-01 DOI: 10.29356/jmcs.v68i1.1867
H. Jiménez-Vázquez, Luis Almazán, Adriana Benavides
{"title":"Contribution of Dispersion to the Intrinsic Energy Barriers of Neutral Model Diels-Alder Reactions","authors":"H. Jiménez-Vázquez, Luis Almazán, Adriana Benavides","doi":"10.29356/jmcs.v68i1.1867","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1867","url":null,"abstract":"The intrinsic reaction coordinates for the cycloadditions between ethene and 1,3-butadiene, and ethene and cyclopentadiene, were determined at the SCS-MP2/aug-cc-pVTZ level of theory. The energy contents of the points determined for both coordinates were decomposed into their deformation and interaction contributions. From this analysis it is concluded that the higher reaction barrier for the butadiene-ethene cycloaddition can be attributed primarily to the conformational change of butadiene required by the reaction (higher deformation energy). There is also a minor contribution of the interaction term, which is more stabilizing for the cyclopentadiene-ethene reaction. An additional decomposition of these terms into their Hartree-Fock and SCS-MP2 correlation components suggests that the higher stabilization of the transition state of the cyclopentadiene-ethene cycloaddition is mostly due to stronger dispersion interactions between reactants, resulting from the larger contact surface between them, and not to stabilizing electronic effects.   Resumen. Se determinaron las coordenadas intrínsecas de reacción para las cicloadiciones entre eteno y 1,3-butadieno, y eteno y ciclopentadieno al nivel de teoría SCS-MP2/aug-cc-pVTZ. La energía de los puntos obtenidos en ambas coordenadas se descompuso en sus contribuciones de deformación e interacción. A partir de este análisis se concluye que la mayor barrera energética para la cicloadición eteno-butadieno puede atribuirse, principalmente, al cambio conformacional del butadieno requerido por la reacción (mayor energía de deformación). También se encuentra que el término de interacción es más estabilizante para la reacción entre ciclopentadieno y eteno, aunque la contribución de este término es menor. La descomposición adicional de las energías de interacción de estas reacciones en sus componentes de Hartree-Fock y de correlación SCS-MP2, sugiere que la mayor estabilización del estado de transición en la reacción entre ciclopentadieno y eteno, se debe principalmente a la interacción de dispersión más fuertemente estabilizante entre estos reactantes, resultado de la mayor superficie de contacto entre ellos y no a efectos electrónicos estabilizantes.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139125157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, in vitro Antitrichomonal Activity, and Docking Study of N-[(4-substituted phenyl)-1,3-thiazol-2-yl]-4-substituted Benzenesulfonamides N-[(4-取代苯基)-1,3-噻唑-2-基]-4-取代苯磺酰胺的合成、体外抗滴虫活性和 Docking 研究
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2024-01-01 DOI: 10.29356/jmcs.v68i1.1975
Rubén M. Carballo, Héctor A. Peniche-Pavía, R. Quijano-Quiñones, D. Cáceres-Castillo, G. Mirón-López, Manlio Graniel-Sabido, Andrea Reyes-Cuapio, R. Moo-Puc, Lía S. Valencia-Chan, G. Mena-Rejón
{"title":"Synthesis, in vitro Antitrichomonal Activity, and Docking Study of N-[(4-substituted phenyl)-1,3-thiazol-2-yl]-4-substituted Benzenesulfonamides","authors":"Rubén M. Carballo, Héctor A. Peniche-Pavía, R. Quijano-Quiñones, D. Cáceres-Castillo, G. Mirón-López, Manlio Graniel-Sabido, Andrea Reyes-Cuapio, R. Moo-Puc, Lía S. Valencia-Chan, G. Mena-Rejón","doi":"10.29356/jmcs.v68i1.1975","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1975","url":null,"abstract":"Infection by Trichomonas vaginalis has a high incidence/prevalence worldwide. It has been associated with a predisposition to cervical neoplasia or prostate cancer and an increased risk of acquisition of human papillomavirus (HPV) and human immunodeficiency virus (HIV). Besides, resistance to the drugs used for trichomoniasis treatment has increased in the last 30 years. Herein, thirteen phenylthiazolylbenzene sulfonamides were synthesized and evaluated for their in vitro activity against Trichomonas vaginalis. Among them, four derivatives showed higher anti-trichomonal activity than metronidazole (IC50 = 0.93 µM), while their cytotoxicity levels were not significant. These compounds were subject to molecular docking studies using Trichomonas vaginalis ferredoxin as target. The results revealed that the orientation of the nitro group of the active derivatives is toward [2Fe-2S], the cluster responsible for high reactive oxygen species generation. Finally, it was evident that the presence of a nitro group in the structure of the synthesized phenylthiazolylbenzene sulfonamides is essential for their trichomonicidal activity.   Resumen. A nivel mundial la infección por Trichomonas vaginalis tiene una alta incidencia/prevalencia y se ha asociado con una predisposición a padecer neoplasia cervical o cáncer de próstata, así como a generar un mayor riesgo de adquirir el virus del papiloma humano (VPH) y el virus de la inmunodeficiencia humana (VIH). Además, en los últimos 30 años, la resistencia a los fármacos utilizados para el tratamiento de la tricomoniasis ha aumentado. En el presente trabajo, trece sulfonamidas de feniltiazolilbenceno fueron sintetizadas y evaluadas in vitro contra Trichomonas vaginalis. Cuatro de ellas exhibieron una actividad anti-tricomonas mayor que el metronidazol (CI50 = 0.93 µM), a la vez que citotoxicidad no significativa. Por tal motivo, estos compuestos fueron sometidos a estudios de acoplamiento molecular utilizando como diana a la ferredoxina de T. vaginalis. Los resultados revelaron que la orientación del grupo nitro de los derivados activos está dirigida hacia el grupo [2Fe-2S], responsable de la generación de especies de oxígeno altamente reactivas. Finalmente, se evidenció que la presencia de al menos un grupo nitro en la estructura de las sulfonamidas de feniltiazolilbenceno sintetizadas es esencial para su actividad tricomonicida.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139125638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Determination of Sodium, Potassium, Calcium and Magnesium in Urine, Using Microwave Plasma - Atomic Emission Spectrometry and Multi-Energy Calibration 利用微波等离子体-原子发射光谱和多能量校准法测定尿液中的钠、钾、钙和镁
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2024-01-01 DOI: 10.29356/jmcs.v68i1.1906
Tania Lizeth Espinoza Cruz, K. Wrobel, Eunice Yanez Barrientos, Alma Rosa Corrales Escobosa, M. Garay-Sevilla, Francisco Javier AcevedoAguilar, K. Wrobel
{"title":"Determination of Sodium, Potassium, Calcium and Magnesium in Urine, Using Microwave Plasma - Atomic Emission Spectrometry and Multi-Energy Calibration","authors":"Tania Lizeth Espinoza Cruz, K. Wrobel, Eunice Yanez Barrientos, Alma Rosa Corrales Escobosa, M. Garay-Sevilla, Francisco Javier AcevedoAguilar, K. Wrobel","doi":"10.29356/jmcs.v68i1.1906","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1906","url":null,"abstract":"Microwave plasma - atomic emission spectrometry with multi-energy calibration (MP-AES-MEC) was used for the determination of four major elements in urine. In the family of atomic emission spectrometry, the distinctive features of MP-AES are: (i) nitrogen-based toroidal-shape plasma; (ii) good plasma tolerance to total solids; (iii) exceptionally low operating cost. On the other hand, due to relatively low plasma temperature, this technique is susceptible to spectral interferences and sample-to-sample fluctuating baseline is typical limitation, if previous acid digestion is not performed. MEC is a non-conventional quantification method, not requiring baseline correction and it has been selected in this work to achieve reliable determination of Na, K, Ca and Mg in simply diluted urine. The principle underlying MEC is the proportionality between signal intensity and analyte concentration, occurring at any emission line for given element. Accordingly, for each sample, only two solutions were prepared likewise in the one-point standard addition and two analytical runs were performed, yet four experimental points were generated for calibration according with the number of emission lines utilized. Based on the results obtained by analyzing urines from different subjects, the sample dilution fold was selected to adjust the analyte concentration below half of the calibration range (150 for K, 200 for Na, 50 for Ca and 25 for Mg), while the addition of standard was done roughly doubling natural concentration in the diluted sample.  The evaluated instrumental limits of detection were: 0.009 ± 0.005 mg L-1 for K, 0.131 ± 0.011 mg L-1 for Na, 0.050 ± 0.014 mg L-1 for Ca and 0.059 ± 0.010 mg L-1 for Mg (five replicates in different days). Each analysis was performed in triplicate yielding percentage relative standard deviation £ 11 %. The percentage recoveries calculated taking the results obtained in acid-digested samples by external calibration as reference values were in the range: 83.3-102 % for K, 88.4-110 % for Na, 82.9-113 % for Ca and 85.8-108 % for Mg. The capability of the proposed MP-AES-MEC procedure for monitoring four elements in different clinical conditions was demonstrated by analyzing ten urines from diabetic patients and ten from non-diabetic control subjects; statistical differences between these two groups was found for Na and K.   Resumen. La espectrometría de emisión atómica con excitación en plasma de microondas y con el método de calibración multi-energéa (MP-AES-MEC) fueron empleados para la determinación de cuatro elementos mayoritarios en orina. Dentro de la familia de técnicas de espectrometría de emisión atómica, las características distintivas de MP-AES son las siguientes: (i) uso de plasma de nitrógeno con geometría toroidal; (ii) buena tolerancia del plasma a sólidos totales; (iii) excepcionalmente bajo costo de operación. Por otra parte, debido a la relativamente baja temperatura del plasma, una típica limitación de esta técni","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139126071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Understanding Experimental Facts for the Transformation of Perezone into α- and β-pipitzols 了解将 Perezone 转化为 α- 和 β- 哌啶醇的实验事实
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2024-01-01 DOI: 10.29356/jmcs.v68i1.1926
Fatima Montserrat Soto Suárez, Gabriel Eduardo Cuevas González Bravo, Luis Mauricio Murillo Herrera, Eduardo Hernández-Huerta, Mariana Ortiz Reynoso, Karla Ramírez Gualito, Ramiro Felipe Quijano Quiñones
{"title":"Understanding Experimental Facts for the Transformation of Perezone into α- and β-pipitzols","authors":"Fatima Montserrat Soto Suárez, Gabriel Eduardo Cuevas González Bravo, Luis Mauricio Murillo Herrera, Eduardo Hernández-Huerta, Mariana Ortiz Reynoso, Karla Ramírez Gualito, Ramiro Felipe Quijano Quiñones","doi":"10.29356/jmcs.v68i1.1926","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1926","url":null,"abstract":"Under thermal conditions perezone, a sesquiterpene quinone, forms an equimolar amount of a- and β-pipitzol through an intermolecular cycloaddition reaction. Computational calculations at M06-2x/6-311++G(2d,2p) level of theory of the transition states and the associated reaction paths allow justifying the experimental observations. Only exo adducts are observed experimentally, which is in line with the calculated energy difference of 6.5 kcal/mol between the transition states associated with the endo and exo adducts. Activation free energy was accurately predicted, those the uncatalyzed thermal process of cycloaddition requires 37.0 kcal/mol. The study of the potential energy surface allows to establish the existence of folded conformers of perezone in the potential energy surface.   Resumen. En condiciones térmicas la perezona, una quinona sesquiterpénica, forma, cantidades equimolares de a- y β-pipitzoles a través de una reacción de cicloadición intramolecular. A nivel M06-2x/6-311++G(2d,2p) el cálculo de los estados de transición y de las trayectorias de reacción asociadas permiten justificar los resultados observados. Desde el punto de vista experimental sólo se forman los aductos exo y no los endo pues los estados de transición relacionados muestran una diferencia energética de 6.5 kcal/mol. La energía de activación calculada para el procedo desprovisto de catálisis es de 37.0 kcal/mol. El estudio de la superficie de energía potencial permite establecer la existencia de confórmeros plegados de la perezona.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139126682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Microstructures of Binary Oxides with an Inverse Opal Structure Used as Photoelectrodes for Water Splitting 用作水分离光电极的具有反蛋白石结构的二元氧化物的微观结构
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2023-12-09 DOI: 10.29356/jmcs.v67i4.1998
B. Frontana-Uribe, M. H. Ríos-Domínguez
{"title":"Microstructures of Binary Oxides with an Inverse Opal Structure Used as Photoelectrodes for Water Splitting","authors":"B. Frontana-Uribe, M. H. Ríos-Domínguez","doi":"10.29356/jmcs.v67i4.1998","DOIUrl":"https://doi.org/10.29356/jmcs.v67i4.1998","url":null,"abstract":"Recently, the weather has experienced changes and these have affected our life style. Fossil fuels used by the human have contributed to climate change and today it is impossible to modify. Researchers have studied different kind of fuels that could use daily. Currently, hydrogen, from water splitting, is the best way to substitute the fossil fuels because water is present around the World. In photoelectrochemistry, the electrodes have a great importance. Behaviour of each semiconductor as , , , , , , , etc., give us individual efficiency respect to solar light. Also, the semiconductor chosen, type of crystallinity and superficial area are important points for achieve high in efficiency. This review shows that inverse opal has a greater contact compared to rod, cauliflower, nanotubes, etc. Different ways to deposit the polystyrene allows us gain more contact area and better photoelectrode efficiency. The main routes used to obtain binary oxides deposits, as electrophoretic, spin coating, vertical submersion, etc., help us to control polystyrene arrangement and obtain a uniform template.  These techniques are discussed along this contribution.\u0000 \u0000Resumen. Recientemente, el clima ha experimentado cambios que han afectado a nuestro estilo de vida. Los combustibles fósiles utilizados por el ser humano han contribuido al cambio climático y hoy es imposible modificarlo. Los investigadores estudian diferentes tipos de combustibles que podrían utilizarse diaria y actualmente, el hidrógeno, a partir de la ruptura de la molécula de agua, es la mejor manera de sustituir los combustibles fósiles porque el agua está presente en todo el mundo. En fotoelectroquímica, los electrodos tienen una gran importancia. El comportamiento de cada semiconductor como TiO2, Fe2O3, NiO, CuO, NiS, ZnO, Cu2O, etc., tiene cada uno una eficiencia individual respecto a la luz solar que reciben. Además, del semiconductor elegido, el tipo de cristalinidad y el área superficial de este son puntos determinantes para alcanzar un alto grado de eficiencia. La presente revisión muestra que el ópalo inverso tiene un mayor contacto y eficiencia en comparación con las varillas, la coliflor, los nanotubos, etc. Diferentes formas de depositar el poliestireno como molde nos permiten obtener mayor área de contacto y mejor eficiencia del fotoelectrodo semiconductor. Las principales vías utilizadas para obtener depósitos de óxidos binarios, como electroforesis vertical, etc., nos ayudan a controlar la disposición del poliestireno y obtener una capa uniforme. Estas técnicas se discuten a lo largo de esta contribución.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138585473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Special Issue: Tribute to the electrochemical emeritus researchers of SNI 特刊:致敬SNI电化学退休研究人员
4区 化学
Journal of the Mexican Chemical Society Pub Date : 2023-11-10 DOI: 10.29356/jmcs.v67i4.2167
Bernardo A. Frontana-Uribe, Norberto Casillas Santana, Guadalupe Ramos Sánchez
{"title":"Special Issue: Tribute to the electrochemical emeritus researchers of SNI","authors":"Bernardo A. Frontana-Uribe, Norberto Casillas Santana, Guadalupe Ramos Sánchez","doi":"10.29356/jmcs.v67i4.2167","DOIUrl":"https://doi.org/10.29356/jmcs.v67i4.2167","url":null,"abstract":"","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135092842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Brief Review of the Role of Polymers in Different Lithium-Ion Conducting Electrolytes for LIBs 聚合物在不同锂离子电池导电电解质中的作用简评
IF 1.5 4区 化学
Journal of the Mexican Chemical Society Pub Date : 2023-11-07 DOI: 10.29356/jmcs.v67i4.1959
Gregorio Guzman Gonzalez
{"title":"Brief Review of the Role of Polymers in Different Lithium-Ion Conducting Electrolytes for LIBs","authors":"Gregorio Guzman Gonzalez","doi":"10.29356/jmcs.v67i4.1959","DOIUrl":"https://doi.org/10.29356/jmcs.v67i4.1959","url":null,"abstract":"Polymers have played a vital role in developing next-generation energy storage devices. In the progress of lithium-ion batteries (LIBs), polymers have been widely used in the preparation of electrolytes and electrode binders, in both cases, due to their unique intrinsic properties, such as high thermal, mechanical, and electrochemical resistance. However, the main limitation of this type of material is its poor ionic conductivity at room temperature, which depends on its structural properties and preparation techniques. In this review, the fundamental properties and ion transport mechanisms characteristic of different types of ion-conducting polymers, such as solvent-free polymer electrolytes (SPE), gel polymer electrolytes (GPE), and composite polymer electrolytes (CPE), are reported. A current overview of lithium-ion-based battery systems, which can be improved using ion-conducting polymers, is also presented.   Resumen. Los polímeros han tomado un papel fundamental en el desarrollo de dispositivos de almacenamiento de energía de última generación.  En el perfeccionamiento de baterías de ion litio LIBs, los polímeros han sido utilizados ampliamente en preparación de electrolitos y aglomerantes para electrodos, en ambos casos debido a sus propiedades intrínsecas especiales como alta resistencia térmica, mecánica y electroquímica. Sin embargo, la principal limitante de este tipo de materiales es su pobre de conductividad iónica a temperatura ambiente, la cual depende de sus propiedades estructurales y técnicas de preparación. En esta revisión son presentadas las propiedades fundamentales y mecanismos de transporte iónico característicos de los diferentes tipos de polímeros conductores de iones, como los electrolitos poliméricos sin disolventes (SPE), electrolitos poliméricos en gel (GPE) y electrolitos poliméricos compuestos (CPE). También se presenta un panorama actual de los sistemas de baterías basadas en iones litio, que pueden ser mejoradas de mediante el uso de polímeros conductores de iones.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139286906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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