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

Author

Listed:
  • 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.

Suggested Citation

Handle: RePEc:alk:ijbpcs:v:4:y:2022:i:2:id:4439
DOI: 10.32996/ijbpcs.2022.4.2.5
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