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

Year 2021, Volume: 11 Issue: 1, 200 - 211, 01.03.2021
https://doi.org/10.21597/jist.810809

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.

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

Year 2021, Volume: 11 Issue: 1, 200 - 211, 01.03.2021
https://doi.org/10.21597/jist.810809

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.

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
There are 14 citations in total.

Details

Primary Language English
Subjects Metrology, Applied and Industrial Physics
Journal Section Fizik / Physics
Authors

Hüseyin Ovalıoğlu 0000-0002-7224-7526

Publication Date March 1, 2021
Submission Date October 14, 2020
Acceptance Date November 11, 2020
Published in Issue Year 2021 Volume: 11 Issue: 1

Cite

APA Ovalıoğlu, H. (2021). Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems. Journal of the Institute of Science and Technology, 11(1), 200-211. https://doi.org/10.21597/jist.810809
AMA Ovalıoğlu H. Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems. J. Inst. Sci. and Tech. March 2021;11(1):200-211. doi:10.21597/jist.810809
Chicago Ovalıoğlu, Hüseyin. “Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems”. Journal of the Institute of Science and Technology 11, no. 1 (March 2021): 200-211. https://doi.org/10.21597/jist.810809.
EndNote Ovalıoğlu H (March 1, 2021) Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems. Journal of the Institute of Science and Technology 11 1 200–211.
IEEE H. Ovalıoğlu, “Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems”, J. Inst. Sci. and Tech., vol. 11, no. 1, pp. 200–211, 2021, doi: 10.21597/jist.810809.
ISNAD Ovalıoğlu, Hüseyin. “Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems”. Journal of the Institute of Science and Technology 11/1 (March 2021), 200-211. https://doi.org/10.21597/jist.810809.
JAMA Ovalıoğlu H. Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems. J. Inst. Sci. and Tech. 2021;11:200–211.
MLA Ovalıoğlu, Hüseyin. “Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems”. Journal of the Institute of Science and Technology, vol. 11, no. 1, 2021, pp. 200-11, doi:10.21597/jist.810809.
Vancouver Ovalıoğlu H. Simulation of NMR Hyperfine Structure Constant for AB2, A2B2 and A2B3 Systems. J. Inst. Sci. and Tech. 2021;11(1):200-11.