{"title":"用量子力学计算N-15的化学位移","authors":"Emad A. S. Al-Hyali, Yosef Othman Al-Jobure","doi":"10.32996/ijbpcs.2022.4.2.5","DOIUrl":null,"url":null,"abstract":"This study aims to develop a new set of added variables to calculate the chemical shift N-15 based on quantum mechanics methods for a number of periodic compounds using theoretical chemistry (Gaussian V.12, 2010). The relationship between the experimental N-15 was conducted with two mechanical variables, such as SPSS V 2019. The relationship between the theoretical chemical shift values of the N-15 atom nucleus and practical values in literature was examined. Two quantitative mechanical methods are used to extract information to calculate the N-15 chemical shift, the traditional method, the other AB Initio method, and the DFT job theory. The success of the method is determined in terms of the values of the correlation coefficient (R) and the standard error (SE), as well as the material meaning of the specified variables. A good consensus is seen between practical and theoretical values. A comparison was made between the two methods to find out the best in the chemical transformation account. The DFT method gave better results.","PeriodicalId":127127,"journal":{"name":"International Journal of Biological, Physical and Chemical Studies","volume":"67 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Calculation of the Chemical Shift of N-15 by Quantum Mechanics\",\"authors\":\"Emad A. S. Al-Hyali, Yosef Othman Al-Jobure\",\"doi\":\"10.32996/ijbpcs.2022.4.2.5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This study aims to develop a new set of added variables to calculate the chemical shift N-15 based on quantum mechanics methods for a number of periodic compounds using theoretical chemistry (Gaussian V.12, 2010). The relationship between the experimental N-15 was conducted with two mechanical variables, such as SPSS V 2019. The relationship between the theoretical chemical shift values of the N-15 atom nucleus and practical values in literature was examined. Two quantitative mechanical methods are used to extract information to calculate the N-15 chemical shift, the traditional method, the other AB Initio method, and the DFT job theory. The success of the method is determined in terms of the values of the correlation coefficient (R) and the standard error (SE), as well as the material meaning of the specified variables. A good consensus is seen between practical and theoretical values. A comparison was made between the two methods to find out the best in the chemical transformation account. The DFT method gave better results.\",\"PeriodicalId\":127127,\"journal\":{\"name\":\"International Journal of Biological, Physical and Chemical Studies\",\"volume\":\"67 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-11-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Biological, Physical and Chemical Studies\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.32996/ijbpcs.2022.4.2.5\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Biological, Physical and Chemical Studies","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.32996/ijbpcs.2022.4.2.5","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
本研究旨在利用理论化学(Gaussian V.12, 2010)开发一组新的附加变量,以基于量子力学方法计算一些周期性化合物的化学位移N-15。实验N-15与SPSS V 2019等两个力学变量之间的关系。研究了N-15原子核的理论化学位移值与文献中实际值之间的关系。利用两种定量力学方法提取信息计算N-15化学位移,即传统方法、另一种AB Initio方法和DFT作业理论。该方法的成功与否取决于相关系数(R)和标准误差(SE)的取值,以及指定变量的物质意义。实践值与理论值有很好的一致性。对两种方法进行了比较,找出了化学转化解释的最佳方法。DFT方法得到了较好的结果。
Calculation of the Chemical Shift of N-15 by Quantum Mechanics
This study aims to develop a new set of added variables to calculate the chemical shift N-15 based on quantum mechanics methods for a number of periodic compounds using theoretical chemistry (Gaussian V.12, 2010). The relationship between the experimental N-15 was conducted with two mechanical variables, such as SPSS V 2019. The relationship between the theoretical chemical shift values of the N-15 atom nucleus and practical values in literature was examined. Two quantitative mechanical methods are used to extract information to calculate the N-15 chemical shift, the traditional method, the other AB Initio method, and the DFT job theory. The success of the method is determined in terms of the values of the correlation coefficient (R) and the standard error (SE), as well as the material meaning of the specified variables. A good consensus is seen between practical and theoretical values. A comparison was made between the two methods to find out the best in the chemical transformation account. The DFT method gave better results.