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

Year 2021, , 200 - 211, 01.03.2021

Hüseyin Ovalıoğlu

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.

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

Year 2021, , 200 - 211, 01.03.2021

Hüseyin Ovalıoğlu

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.

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
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

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. Iğdır Üniv. Fen Bil Enst. Der. 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”, Iğdır Üniv. Fen Bil Enst. Der., 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. Iğdır Üniv. Fen Bil Enst. Der. 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. Iğdır Üniv. Fen Bil Enst. Der. 2021;11(1):200-11.