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

Öz

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.

Anahtar Kelimeler

• Nuclear magnetic resonance
• hyperfine structure
• computer simulation
• chemical shift
• spin coupling coefficients

Kaynakça

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