Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems

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Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Volume:11 Issue:1
Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems

Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems

Pages : 200-211

View : 57 | Download : 11

Publication Date : 2021-03-01

Article Type : Research Paper

Abstract :The energy matrices of molecules of AB2, A2B2 and A2B3 type have been calculated for three different chemical shifts and several indirect spin-spin coupling coefficients (Jij) to obtain the Nuclear Magnetic Resonance (NMR) hyperfine structure. A computer program implemented in JACOBI method, which is a numerical iterative method for solving linear equation systems or a matrix equation on a matrix that has no zeros among its main diagonal elements, was used to calculate the eigenvalues and eigenvectors of these systems. We have developed a code to obtain the transition probabilities and transition energies. The theoretically calculated spectra has been compared with the experimental spectra and it has been observed a quite acceptable compliance between them.
Keywords : Nuclear magnetic resonance, hyperfine structure, computer simulation, chemical shift, spin coupling coefficients

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