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.
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