Research Article

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

Authors

  • Emad A. S. Al-Hyali Chemistry Department, College of Education for Pure Science, University of Mosul, Iraq
  • Yosef Othman Al-Jobure Chemistry Department. College of Science., University of Mosul, Iraq

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.

Article information

Journal

International Journal of Biological, Physical and Chemical Studies

Volume (Issue)

4 (2)

Pages

43-53

Published

2022-11-22

How to Cite

Al-Hyali, E. A. S., & Al-Jobure, Y. O. (2022). Calculation of the Chemical Shift of N-15 by Quantum Mechanics. International Journal of Biological, Physical and Chemical Studies, 4(2), 43–53. https://doi.org/10.32996/ijbpcs.2022.4.2.5

Downloads

Keywords:

Correlation analysis, Traditional method, DFT method, N-15 chemical shift