Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems
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
References
- Abragam A, 1973. The Principles of Nuclear Magnetism, Oxford Science Publications Oxford Univercity Press, pp. 216-315, Oxford, United States
- Akitt JW, Mann BE, 2002 NMR and Chemistry, An Introduction to Modern NMR Spectroscopy, CRC Press; 4th Edition, pp. 1-121, London, United Kingdom
- Al-Jalali MA, Mahzia YM, 2014. Effect of electronegative elements on the NMR chemical shift in some simple R-X compounds, IOSR Journal of Applied Physics 6 (4): 45-56.
- Behroozmand AA, Keating K, Auken E 2015. A Review of the Principles and Applications of the NMR Technique for Near-Surface Characterization Surveys in geophysics. 36, 27-85.
- Callaghan PT, 1991. Principles of nuclear magnetic resonance microscopy. Oxford Science Publications, Clarendon Press, pp. 25-91, Oxford, United States.
- Corio PL, 1966. Structure of high-resolution NMR spectra, Academic Press, pp. 189-328, New York
- Gerald II RE, Sanchez J, Johnson CS, Klingler RJ, Rathke JW, 2001.In situ nuclear magnetic resonance investigations of lithium ions in carbon electrode materials using a novel detector Journal of Physics: Condensed Matters, 13 (36): 8269.
- Gerothanassis IP, Troganis A, Exarchou V, Barbarossou K, 2002.Nuclear Magnetıc Resonance (NMR) Spectroscopy: Basic Principles And Phenomena, And Theır Applications To Chemistry, Biology And Medicine Chemistry Education: Research And Practice In Europe 3 (2): 229-252.
- Golub GH, Van der Vorst HA, 2000. Eigenvalue Computation in The 20th Century, Journal of Computational and Applied Mathematics, 123, 35-65.
- Grivet JP, 2015. Spin algebra and NMR theory using numerical software, Conceptsin Magnetic Resonance Part A,Vol. 44A (2): 114–132
- Helgaker T, Jaszunski M, Pecul M, 2008. The quantum-chemical calculation of NMR indirect spin– spin coupling constants, Progress in Nuclear Magnetic Resonance Spectroscopy, 5, 249-268.
- Holzgrabe U, Diehl BWK, Wawer I, 1998. NMR spectroscopy in pharmacy, Journal of Pharmaceutical and Biomedical Analysis, 17, 557-616.
- Katoh E, Ogura K, Ando I, 1994. An NMR Study of Poly(vinylidene fluoride) Structure by 1H, 13C, and 19F Triple Resonance Method, Polymer Journal. 26, 1352-1359.
- Tarucha S, Obata T, Pioro-Ladriere M, Brunner R, Shin YS, Kubo T, Tokura Y, 2011.Coherent control of two individual electron spins and influence of hyperfine coupling in a double quantum dot, Journal of Physics: Conference Series 334, 012009
Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems
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 computer simulation hyperfine structure chemical shift spin coupling coefficients
References
- Abragam A, 1973. The Principles of Nuclear Magnetism, Oxford Science Publications Oxford Univercity Press, pp. 216-315, Oxford, United States
- Akitt JW, Mann BE, 2002 NMR and Chemistry, An Introduction to Modern NMR Spectroscopy, CRC Press; 4th Edition, pp. 1-121, London, United Kingdom
- Al-Jalali MA, Mahzia YM, 2014. Effect of electronegative elements on the NMR chemical shift in some simple R-X compounds, IOSR Journal of Applied Physics 6 (4): 45-56.
- Behroozmand AA, Keating K, Auken E 2015. A Review of the Principles and Applications of the NMR Technique for Near-Surface Characterization Surveys in geophysics. 36, 27-85.
- Callaghan PT, 1991. Principles of nuclear magnetic resonance microscopy. Oxford Science Publications, Clarendon Press, pp. 25-91, Oxford, United States.
- Corio PL, 1966. Structure of high-resolution NMR spectra, Academic Press, pp. 189-328, New York
- Gerald II RE, Sanchez J, Johnson CS, Klingler RJ, Rathke JW, 2001.In situ nuclear magnetic resonance investigations of lithium ions in carbon electrode materials using a novel detector Journal of Physics: Condensed Matters, 13 (36): 8269.
- Gerothanassis IP, Troganis A, Exarchou V, Barbarossou K, 2002.Nuclear Magnetıc Resonance (NMR) Spectroscopy: Basic Principles And Phenomena, And Theır Applications To Chemistry, Biology And Medicine Chemistry Education: Research And Practice In Europe 3 (2): 229-252.
- Golub GH, Van der Vorst HA, 2000. Eigenvalue Computation in The 20th Century, Journal of Computational and Applied Mathematics, 123, 35-65.
- Grivet JP, 2015. Spin algebra and NMR theory using numerical software, Conceptsin Magnetic Resonance Part A,Vol. 44A (2): 114–132
- Helgaker T, Jaszunski M, Pecul M, 2008. The quantum-chemical calculation of NMR indirect spin– spin coupling constants, Progress in Nuclear Magnetic Resonance Spectroscopy, 5, 249-268.
- Holzgrabe U, Diehl BWK, Wawer I, 1998. NMR spectroscopy in pharmacy, Journal of Pharmaceutical and Biomedical Analysis, 17, 557-616.
- Katoh E, Ogura K, Ando I, 1994. An NMR Study of Poly(vinylidene fluoride) Structure by 1H, 13C, and 19F Triple Resonance Method, Polymer Journal. 26, 1352-1359.
- Tarucha S, Obata T, Pioro-Ladriere M, Brunner R, Shin YS, Kubo T, Tokura Y, 2011.Coherent control of two individual electron spins and influence of hyperfine coupling in a double quantum dot, Journal of Physics: Conference Series 334, 012009
Details
| Primary Language | English |
|---|---|
| Subjects | Metrology, Applied and Industrial Physics |
| Journal Section | Fizik / Physics |
| Authors | |
| Publication Date | March 1, 2021 |
| Submission Date | October 14, 2020 |
| Acceptance Date | November 11, 2020 |
| Published in Issue | Year 2021 Volume: 11 Issue: 1 |