Journals / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2021 / Cilt: 11 - Sayı: 1
Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems
- Pages
- 200–211
- DOI
- —
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.
Özet
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.