{"title":"不同溶剂和温度下氯霉素的电导率和计算研究","authors":"Amel G. Abed","doi":"10.21123/bsj.2023.8239","DOIUrl":null,"url":null,"abstract":"In the present work, the electrical conductivity of chloramphenicol was measured in water and methanol at different temperature degrees 293-313 K. The parameters of conductivity equivalent conductance at infinite dilution ( Λ0), the association constant (KA) and distance parameter (R) were all recorded by using Lee-Wheaton equation and the thermodynamic parameters (ΔH, ΔG, and ΔS) were calculated as well. The behavior of a compound can be predicted through computational calculations; taking 2,2-dichloro-N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl) propan-2-yl] acetamide, for example. There is an abundance of theoretical information available about how this compound behaves in different solvents, such as water and methanol. The secret lies in analyzing the compound's HOMO and LUMO energies, which can be determined through advanced computational calculations using methods like AM1, PM3, and HF. The potential of the compound was different when changing the solvent and this is due to the value of energy and other theoretical factors like the molecular volume and Connolly parameters.","PeriodicalId":8687,"journal":{"name":"Baghdad Science Journal","volume":"671 1","pages":""},"PeriodicalIF":1.2000,"publicationDate":"2023-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Conductometric and Computational Study of Chloramphenicol at Different Solvents and Temperatures\",\"authors\":\"Amel G. Abed\",\"doi\":\"10.21123/bsj.2023.8239\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In the present work, the electrical conductivity of chloramphenicol was measured in water and methanol at different temperature degrees 293-313 K. The parameters of conductivity equivalent conductance at infinite dilution ( Λ0), the association constant (KA) and distance parameter (R) were all recorded by using Lee-Wheaton equation and the thermodynamic parameters (ΔH, ΔG, and ΔS) were calculated as well. The behavior of a compound can be predicted through computational calculations; taking 2,2-dichloro-N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl) propan-2-yl] acetamide, for example. There is an abundance of theoretical information available about how this compound behaves in different solvents, such as water and methanol. The secret lies in analyzing the compound's HOMO and LUMO energies, which can be determined through advanced computational calculations using methods like AM1, PM3, and HF. The potential of the compound was different when changing the solvent and this is due to the value of energy and other theoretical factors like the molecular volume and Connolly parameters.\",\"PeriodicalId\":8687,\"journal\":{\"name\":\"Baghdad Science Journal\",\"volume\":\"671 1\",\"pages\":\"\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2023-12-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Baghdad Science Journal\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.21123/bsj.2023.8239\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Baghdad Science Journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.21123/bsj.2023.8239","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
摘要
本研究利用 Lee-Wheaton 方程记录了氯霉素在水和甲醇中 293-313 K 不同温度下的电导率,并计算了其热力学参数(ΔH、ΔG 和 ΔS)。以 2,2-二氯-N-[(1R,2S)-1,3-二羟基-1-(4-硝基苯基)丙-2-基] 乙酰胺为例,化合物的行为可以通过计算来预测。关于这种化合物在水和甲醇等不同溶剂中的表现,有大量的理论信息。秘诀在于分析化合物的 HOMO 和 LUMO 能量,这些能量可以通过 AM1、PM3 和 HF 等方法进行高级计算来确定。在改变溶剂时,化合物的电位是不同的,这是由能量值和其他理论因素(如分子体积和康诺利参数)造成的。
Conductometric and Computational Study of Chloramphenicol at Different Solvents and Temperatures
In the present work, the electrical conductivity of chloramphenicol was measured in water and methanol at different temperature degrees 293-313 K. The parameters of conductivity equivalent conductance at infinite dilution ( Λ0), the association constant (KA) and distance parameter (R) were all recorded by using Lee-Wheaton equation and the thermodynamic parameters (ΔH, ΔG, and ΔS) were calculated as well. The behavior of a compound can be predicted through computational calculations; taking 2,2-dichloro-N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl) propan-2-yl] acetamide, for example. There is an abundance of theoretical information available about how this compound behaves in different solvents, such as water and methanol. The secret lies in analyzing the compound's HOMO and LUMO energies, which can be determined through advanced computational calculations using methods like AM1, PM3, and HF. The potential of the compound was different when changing the solvent and this is due to the value of energy and other theoretical factors like the molecular volume and Connolly parameters.
期刊介绍:
The journal publishes academic and applied papers dealing with recent topics and scientific concepts. Papers considered for publication in biology, chemistry, computer sciences, physics, and mathematics. Accepted papers will be freely downloaded by professors, researchers, instructors, students, and interested workers. ( Open Access) Published Papers are registered and indexed in the universal libraries.