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

Yıl 2021, Cilt: 11 Sayı: 1, 200 - 211, 01.03.2021

Hüseyin Ovalıoğlu

https://doi.org/10.21597/jist.810809

https://izlik.org/JA59HP77RM

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

• 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