Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T

Abstract. <br /> The prediction of rate constant of Ethers reaction with Chloramine-T has been studied theoretically in this work using ab-initio and statistical calculations. The first order reaction between Ethers and Chloramine-T shows that the rate constant depends on the Ethers concentrat...

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Autores principales:	Ahmed Sadoon, Ayman Mohamed Taib
Formato:	article
Lenguaje:	AR EN
Publicado:	College of Education for Pure Sciences 2021
Materias:	rate of constant,, ,،,؛ab initio,, ,،,؛ethers,, ,،,؛chloramine-t Education L Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/8862d4cb0d634f7e8dbdda30c0f2d023
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spelling	oai:doaj.org-article:8862d4cb0d634f7e8dbdda30c0f2d0232021-12-01T14:54:27ZAb-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T1812-125X2664-253010.33899/edusj.2021.126884.1196https://doaj.org/article/8862d4cb0d634f7e8dbdda30c0f2d0232021-12-01T00:00:00Zhttps://edusj.mosuljournals.com/article_169945_ed28bdcd09d5d09b6c155dd89e5d064e.pdfhttps://doaj.org/toc/1812-125Xhttps://doaj.org/toc/2664-2530Abstract. <br /> The prediction of rate constant of Ethers reaction with Chloramine-T has been studied theoretically in this work using ab-initio and statistical calculations. The first order reaction between Ethers and Chloramine-T shows that the rate constant depends on the Ethers concentration. Therefore, ab initio calculations were used using DFT/ b3lyp with 6-311++G** as a basis set to extract the most stable geometry of the chosen ethers. Also, several physical parameters have been gained form these calculations such as mulliken charge at the active atoms, dipole moment, Homo and Lomo energy levels, Hardness, Electronic Chemical Potential and Global Electrophilicity Index. The relationship between these physical variables plays an effective role in the reaction rate. Therefore, statistical calculations were used to investigate the possible relationship between these physical parameters. These relationships can be predicted from the value of the correlation coefficient (R2) and the Standard error (SE). Simple regression analysis and multiple regression analysis were performed between these physical variables as independent variables and rate constant as a dependent variable using SPSS software. The results show high value of R2 (0.993) of the regression analysis which reflects the high relationship between these variables that affects the reaction rate concentration. The out data illustrates negligible differences (about 0.008) between the experimental and calculated rate constant value.Ahmed SadoonAyman Mohamed TaibCollege of Education for Pure Sciencesarticlerate of constant,,,،,؛ab initio,,,،,؛ethers,,,،,؛chloramine-tEducationLScience (General)Q1-390ARENمجلة التربية والعلم, Vol 30, Iss 5, Pp 178-186 (2021)
institution	DOAJ
collection	DOAJ
language	AR EN
topic	rate of constant,, ,،,؛ab initio,, ,،,؛ethers,, ,،,؛chloramine-t Education L Science (General) Q1-390
spellingShingle	rate of constant,, ,،,؛ab initio,, ,،,؛ethers,, ,،,؛chloramine-t Education L Science (General) Q1-390 Ahmed Sadoon Ayman Mohamed Taib Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T
description	Abstract. <br /> The prediction of rate constant of Ethers reaction with Chloramine-T has been studied theoretically in this work using ab-initio and statistical calculations. The first order reaction between Ethers and Chloramine-T shows that the rate constant depends on the Ethers concentration. Therefore, ab initio calculations were used using DFT/ b3lyp with 6-311++G** as a basis set to extract the most stable geometry of the chosen ethers. Also, several physical parameters have been gained form these calculations such as mulliken charge at the active atoms, dipole moment, Homo and Lomo energy levels, Hardness, Electronic Chemical Potential and Global Electrophilicity Index. The relationship between these physical variables plays an effective role in the reaction rate. Therefore, statistical calculations were used to investigate the possible relationship between these physical parameters. These relationships can be predicted from the value of the correlation coefficient (R2) and the Standard error (SE). Simple regression analysis and multiple regression analysis were performed between these physical variables as independent variables and rate constant as a dependent variable using SPSS software. The results show high value of R2 (0.993) of the regression analysis which reflects the high relationship between these variables that affects the reaction rate concentration. The out data illustrates negligible differences (about 0.008) between the experimental and calculated rate constant value.
format	article
author	Ahmed Sadoon Ayman Mohamed Taib
author_facet	Ahmed Sadoon Ayman Mohamed Taib
author_sort	Ahmed Sadoon
title	Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T
title_short	Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T
title_full	Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T
title_fullStr	Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T
title_full_unstemmed	Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T
title_sort	ab-initio and statistical calculations to predict the rate constant of several ethers reactions with chloramine-t
publisher	College of Education for Pure Sciences
publishDate	2021
url	https://doaj.org/article/8862d4cb0d634f7e8dbdda30c0f2d023
work_keys_str_mv	AT ahmedsadoon abinitioandstatisticalcalculationstopredicttherateconstantofseveralethersreactionswithchloraminet AT aymanmohamedtaib abinitioandstatisticalcalculationstopredicttherateconstantofseveralethersreactionswithchloraminet
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Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T

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