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Title: Some molecular orbital calculations of NMR chemical shifts
Author: Ebraheem, Kais Abdul Kareem
ISNI:       0000 0001 3437 958X
Awarding Body: University of Surrey
Current Institution: University of Surrey
Date of Award: 1977
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The main object of the present work has been to calculate nuclear magnetic shieldings for [11]B, [13]C, [14]N (or [15]N), [17]O and [19]F nuclei in a wide variety of organic and inorganic molecules with a view to the understanding of the various electronic factors influencing the observed shieldings. In Chapter 1, current theories of nuclear magnetic shielding are briefly reviewed. A survey of various semi-empirical molecular orbital treatments of magnetic shielding is presented in Chapter 2 with particular emphasis on those employed in the present work, namely Pople's GIAO-MO procedure and the 'Uncoupled Hartree-Fock' method. In Chapters 3-6, Pople's GIAO-MO method has been successfully applied for the calculation of chemical shifts, shielding constants and their anisotropies for B, C, N, 0 and F nuclei in a variety of electronic environments. Reasonable agreement with experimental data is obtained in most cases. The results of comparable calculations based on the 'Uncoupled Hartree-Fock' method are also reported for comparison purposes. Finally, by means of selected examples, it has been demonstrated that a study of contributions to the paramagnetic shielding tensor due to variolas singlet electronic transitions may lead to a better understanding of the various factors governing the observed shieldings.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available