Revista de Chimie最新文献

Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel 萘-1,4-二酮配体与二价镍形成的过渡金属复合物立体化学的计算结构评估

Revista de Chimie Pub Date : 2024-02-01 DOI: 10.37358/rc.24.1.8579

L. Sbîrnă, C. Moldovan, S. Sbîrna

{"title":"Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel","authors":"L. Sbîrnă, C. Moldovan, S. Sbîrna","doi":"10.37358/rc.24.1.8579","DOIUrl":"https://doi.org/10.37358/rc.24.1.8579","url":null,"abstract":"\u0000The purpose of this paper is elucidating the stereochemistry of a complex obtained by coordinating to divalent nickel a naphthalene-1,4-dione based chemical compound, namely N-(3-mercapto-naphthalene-1,4-dione-2-yl)nicotinamide. As this particular transition metal ion may lead to different coordination geometries and also tacking into account the fact that the organic ligand contains six heteroatoms, it seem to be worth clarifying denticity of the ligand, the coordination geometry (including stereoisomerism) and, of course, what are the atoms involved into the coordination process. The study has been conducted by computational means, followed by quantum-chemical calculations and comparative interpretation of the UV-Vis spectra of both the ligand and the complex compound, in order to find out in which case the structural assessment is consistent with the electronic transitions exhibited whithin the spectra, i.e. which of the several theoretical coordination posibilities is the actual one. This investigation leads to the conclusion that the organic compound acts as a bidentate ligand and, moreover, the complex compound has a square-planar coordination geometry, the two heteroatoms through which the coordination is realized being the sulfur atom and the nitrogen atom directly bonded to the naphthalene-1,4-dione heterocycle. This is an important achievement, as the properties of the complex compound � including its biologic activity - are obviously related to the coordination manner.\u0000","PeriodicalId":21296,"journal":{"name":"Revista de Chimie","volume":"50 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139829403","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}

引用次数: 0

Separation and Identification of Molecular Species by GC-MS for the Reaction Mixture with Methyltrimethoxysilane (MTMOS) 用 GC-MS 分离和鉴定与甲基三甲氧基硅烷 (MTMOS) 反应混合物中的分子物种

Revista de Chimie Pub Date : 2024-02-01 DOI: 10.37358/rc.24.1.8581

V. Bădescu

引用次数: 0

Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel 萘-1,4-二酮配体与二价镍形成的过渡金属复合物立体化学的计算结构评估

Revista de Chimie Pub Date : 2024-02-01 DOI: 10.37358/rc.24.1.8579

L. Sbîrnă, C. Moldovan, S. Sbîrna

{"title":"Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel","authors":"L. Sbîrnă, C. Moldovan, S. Sbîrna","doi":"10.37358/rc.24.1.8579","DOIUrl":"https://doi.org/10.37358/rc.24.1.8579","url":null,"abstract":"\u0000The purpose of this paper is elucidating the stereochemistry of a complex obtained by coordinating to divalent nickel a naphthalene-1,4-dione based chemical compound, namely N-(3-mercapto-naphthalene-1,4-dione-2-yl)nicotinamide. As this particular transition metal ion may lead to different coordination geometries and also tacking into account the fact that the organic ligand contains six heteroatoms, it seem to be worth clarifying denticity of the ligand, the coordination geometry (including stereoisomerism) and, of course, what are the atoms involved into the coordination process. The study has been conducted by computational means, followed by quantum-chemical calculations and comparative interpretation of the UV-Vis spectra of both the ligand and the complex compound, in order to find out in which case the structural assessment is consistent with the electronic transitions exhibited whithin the spectra, i.e. which of the several theoretical coordination posibilities is the actual one. This investigation leads to the conclusion that the organic compound acts as a bidentate ligand and, moreover, the complex compound has a square-planar coordination geometry, the two heteroatoms through which the coordination is realized being the sulfur atom and the nitrogen atom directly bonded to the naphthalene-1,4-dione heterocycle. This is an important achievement, as the properties of the complex compound � including its biologic activity - are obviously related to the coordination manner.\u0000","PeriodicalId":21296,"journal":{"name":"Revista de Chimie","volume":"19 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139889424","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}

引用次数: 0

Analysis of Octane Retention Prediction Model for Catalytic Cracked Gasoline Based on Ridge Regression Model and Gradient Descent Optimization 基于岭回归模型和梯度下降优化的催化裂化汽油辛烷值保留率预测模型分析

Revista de Chimie Pub Date : 2024-02-01 DOI: 10.37358/rc.24.1.8580

Feng Lyu, Xiaojun Yang, Long Lyu

{"title":"Analysis of Octane Retention Prediction Model for Catalytic Cracked Gasoline Based on Ridge Regression Model and Gradient Descent Optimization","authors":"Feng Lyu, Xiaojun Yang, Long Lyu","doi":"10.37358/rc.24.1.8580","DOIUrl":"https://doi.org/10.37358/rc.24.1.8580","url":null,"abstract":"\u0000On the basis of the given material, in order to increase the RON retention of the catalytic cracking unit, the prediction model of gasoline octane retention and the best operation variable inversion model were established based on the Ridge regression model and Gradient descent method. First, based on the Ridge regression model, the leave-one method is used to obtain the relative importance of the operational variables, and select the most important variables, so as to reduce the characteristic dimension of the model; Then, the RON retention prediction model is trained based on the Ridge regression model; Finally, based on the trained Ridge regression model and its weight parameters, the optimal operating variables were optimized separately using the gradient when the operation variable has a range or no range of value. The experimental results show that when 146 are selected from 361 operating variables, the model loss value stabilizes; when α is 0.6, the test set R2 is 0.9882, test set MSE is 0.0193, and the comprehensive performance is better than the random forest, support vector machine model; When the operation variable has two categories of value range and no value range, 2,000 times, the best inversion value of the operation variable makes the RON retention prediction value of the test sample similar to the expected value, and the MAE drops to 2.89999�10-3 and 7.62939�10-6, respectively. In conclusion, the RON retention prediction model proposed in this study has good results, and the best operating variable can be reversed, based on the given material parameters, making the optimal RON retention quantity.\u0000","PeriodicalId":21296,"journal":{"name":"Revista de Chimie","volume":"30 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139892919","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}

引用次数: 0

Separation and Identification of Molecular Species by GC-MS for the Reaction Mixture with Methyltrimethoxysilane (MTMOS) 用 GC-MS 分离和鉴定与甲基三甲氧基硅烷 (MTMOS) 反应混合物中的分子物种

Revista de Chimie Pub Date : 2024-02-01 DOI: 10.37358/rc.24.1.8581

V. Bădescu

引用次数: 0

Analysis of Octane Retention Prediction Model for Catalytic Cracked Gasoline Based on Ridge Regression Model and Gradient Descent Optimization 基于岭回归模型和梯度下降优化的催化裂化汽油辛烷值保留率预测模型分析

Revista de Chimie Pub Date : 2024-02-01 DOI: 10.37358/rc.24.1.8580

Feng Lyu, Xiaojun Yang, Long Lyu

{"title":"Analysis of Octane Retention Prediction Model for Catalytic Cracked Gasoline Based on Ridge Regression Model and Gradient Descent Optimization","authors":"Feng Lyu, Xiaojun Yang, Long Lyu","doi":"10.37358/rc.24.1.8580","DOIUrl":"https://doi.org/10.37358/rc.24.1.8580","url":null,"abstract":"\u0000On the basis of the given material, in order to increase the RON retention of the catalytic cracking unit, the prediction model of gasoline octane retention and the best operation variable inversion model were established based on the Ridge regression model and Gradient descent method. First, based on the Ridge regression model, the leave-one method is used to obtain the relative importance of the operational variables, and select the most important variables, so as to reduce the characteristic dimension of the model; Then, the RON retention prediction model is trained based on the Ridge regression model; Finally, based on the trained Ridge regression model and its weight parameters, the optimal operating variables were optimized separately using the gradient when the operation variable has a range or no range of value. The experimental results show that when 146 are selected from 361 operating variables, the model loss value stabilizes; when α is 0.6, the test set R2 is 0.9882, test set MSE is 0.0193, and the comprehensive performance is better than the random forest, support vector machine model; When the operation variable has two categories of value range and no value range, 2,000 times, the best inversion value of the operation variable makes the RON retention prediction value of the test sample similar to the expected value, and the MAE drops to 2.89999�10-3 and 7.62939�10-6, respectively. In conclusion, the RON retention prediction model proposed in this study has good results, and the best operating variable can be reversed, based on the given material parameters, making the optimal RON retention quantity.\u0000","PeriodicalId":21296,"journal":{"name":"Revista de Chimie","volume":"418 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139833105","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}

引用次数: 0

Development and Validation of a HPLC-UV Method for Simultaneous Determination of Lutein and β -Carotene in Food Formulated with Lutein Diester and β-carotene 叶黄素二酯和β-胡萝卜素配制食品中叶黄素和β-胡萝卜素的高效液相色谱-紫外同时测定方法的开发与验证

Revista de Chimie Pub Date : 2023-10-01 DOI: 10.37358/rc.23.4.8575

Yuting Lang, Chao Liu, Cora Deng, Yanjun Zhang, Peter Chang, Gary Swanson

{"title":"Development and Validation of a HPLC-UV Method for Simultaneous Determination of Lutein and β -Carotene in Food Formulated with Lutein Diester and β-carotene","authors":"Yuting Lang, Chao Liu, Cora Deng, Yanjun Zhang, Peter Chang, Gary Swanson","doi":"10.37358/rc.23.4.8575","DOIUrl":"https://doi.org/10.37358/rc.23.4.8575","url":null,"abstract":"A simple and rapid method has been developed for determination of lutein and β-carotene in food formulated with lutein diester beadlet, microencapsulated β-carotene as ingredients by reverse-phase high performance liquid chromatograph. This method combines extraction and saponification to one step reaction and lack of evaporation. Dimethyl sulfoxide (DMSO) was selected as solvent to release lutein diester, β-carotene from lutein diester beadlet and microencapsulated β-carotene, then add acetone-ethanol-20%KOH/methanol (10:5:4, v/v/v) to saponify lutein diester as well as extract lutein and β-carotene directly at the same time. The prepared sample solution was subjected to a HPLC analysis using Athena C30 column eluting with Methanol / methyl tert-butyl ether (MTBE) mobile phase. The precision, accuracy, linearity, specificity and ruggedness of the developed method were validated following AOAC guidance for single laboratory validation procedure. The recovery of lutein and β-carotene are 94.80%-104.76% and 98.94%-104.69% respectively. The injection repeatability: RSD(r) =1.8% for lutein, RSD(r) =5.5% for β-carotene. This method developed can be used for the quantitation of free lutein and β-carotene in products adding with lutein diester and β-carotene in quality control.","PeriodicalId":21296,"journal":{"name":"Revista de Chimie","volume":"213 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139331136","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}

引用次数: 0

Environmental Risk Assessment of Combined Radioactive and Chemical Pollution in Soil 土壤中放射性和化学综合污染的环境风险评估

Revista de Chimie Pub Date : 2023-10-01 DOI: 10.37358/rc.23.4.8574

S. Erenturk, S. Yusan, D. A. Turkozu, Filiz Gur, M. Belivermiş, Onder Kilic, S. Haciyakupoğlu, F. Koçbaş, M. M. Akiner, Rahime Oral, Michael Duncan Yoho

{"title":"Environmental Risk Assessment of Combined Radioactive and Chemical Pollution in Soil","authors":"S. Erenturk, S. Yusan, D. A. Turkozu, Filiz Gur, M. Belivermiş, Onder Kilic, S. Haciyakupoğlu, F. Koçbaş, M. M. Akiner, Rahime Oral, Michael Duncan Yoho","doi":"10.37358/rc.23.4.8574","DOIUrl":"https://doi.org/10.37358/rc.23.4.8574","url":null,"abstract":"The purpose of the study is to define the level of combined radiological and chemical contamination from the activities of soil and moss samples collected from the Eastern Black Sea region in Turkey and to assess the risk caused by the environmental radioactivity and chemical pollutants. The gamma, gross beta and gross alpha activities were measured in the soil and moss samples. The 238U, 232Th, 40K and 137Cs activity concentrations in the soil samples were measured in the range of 7.0 and 72 Bq kg-1 for 238U, 8.1 and 86 Bq kg-1 for 232Th, 203 and 1190 Bq kg-1 for 40K and 0.71 to 66 Bq kg-1 for 137Cs. In the moss samples, the 137Cs, 40K, 232Th, and 238U activity concentrations were found in the range of 1.03�0.27-24.23�1.39, 137�7-1340�68, 3.58�0.32-5.93�0.44 and 0.88�0.09-2.25�0.23 Bq kg-1, respectively. Contamination from toxic metals in the soils is categorized into enrichment factor, geo-accumulation risk, potential ecological risk and pollution load index. Co, Ni, As and Pb enrichments were determined in the extreme category in the 6 sampling sites. The pollution load index for the selected metals was found to be greater than 1. The geo-accumulation index in one sampling site showed contamination from heavy to severe levels of arsenic and lead.","PeriodicalId":21296,"journal":{"name":"Revista de Chimie","volume":"136 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139327158","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}

引用次数: 0

CONTENTS 4 2023 内容 4 2023

Revista de Chimie Pub Date : 2023-10-01 DOI: 10.37358/rc.23.4.8572

引用次数: 0

A Conventional and Green Synthesis of 3,3`-([1,1`-biphenyl]-4,4`-diylbis(azanylylidene))bis(indolin-2-one) Derivatives, Potential Monomers for Schiff base Polymers, Using an Ionic Liquid Catalyst 使用离子液体催化剂常规和绿色合成 3,3`-([1,1`-联苯]-4,4`-二基双(氮杂环戊烯))双(吲哚啉-2-酮)衍生物--希夫碱聚合物的潜在单体

Revista de Chimie Pub Date : 2023-10-01 DOI: 10.37358/rc.23.4.8573

G. Brătulescu

引用次数: 0