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Title: Some semi-empirical molecular orbital calculations of nuclear spin-spin coupling constants
Author: Khin, Tun
ISNI:       0000 0001 3598 6867
Awarding Body: University of Surrey
Current Institution: University of Surrey
Date of Award: 1978
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The main purpose of this work is to calculate the isotropic nuclear spin-spin coupling constants between nuclei other than protons of first-row atoms in a wide variety of molecular environments, with a view to gaining an understanding of the various electronic factors which determine the observed coupling constants. Chapter 1 introduces the theory and the origin of nuclear spin-spin coupling constants. Various MO calculations of nuclear spin-spin coupling constants are briefly reviewed in Chapter 2. Chapter 3 is concerned with approximate MO theories and their application to the SCPT and SOS methods employed in the present work. Chapters 4, 5, 7 and 8 record the INDO-SCPT and the INDO-SOS results for some [13]C-[13]C, [15]N-[13]C, [17]O-[13]C and [19]F-[15]N coupling constants respectively. The relative success of these methods in reproducing both the signs and magnitudes of the observed couplings is discussed in these chapters. The calculated values of [15]N-[15]N couplings obtained by the INDO-SOS method are included in Chapter In general, both the INDO-SCPT and the INDO-SOS methods provide a satisfactory account of the observed coupling constants in most of the molecules under consideration. The numerical computations were performed on an ICL-1905F machine at the University of Surrey Computing Unit and on the CDC-7600 computers of the Universities of London and Manchester.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available