Calculation of the Chemical Shift of N-15 by Quantum Mechanics

Emad A. S. Al-Hyali, Yosef Othman Al-Jobure
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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.
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用量子力学计算N-15的化学位移
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。
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