Hyperfine interactions in organic fragments
Maker and role
John Bailey, Author
Production date
1965
Object detail
Accession number
PUB-2019-27.2
Maker
Description
Thesis in theoretical chemistry designed for the Elliott 503, but ultimately developed on the IBM 650, New Zealand's first electronic digital computer installed at the Treasury in Wellington.
"This thesis, the first thesis in theoretical chemistry submitted for the degree of Master of Science at Victoria University of Wellington, has been designed to illustrate two alternative approaches to theoretical studies. The first five chapters illustrate the modern use of operator orbital calculations for large organic molecules, using a giant high speed electronic computer." - preface.
Contents:
Introduction: the problem / fundamental theory of hyperfine interactions / systems to be considered / spin polarisation / hyperconjugation / literature survey / spin polarisation calculations for organic fragments: introduction / aromatic C'-H fragment: introduction / valence bond treatment of aromatic C'-H fragment / molecular orbital treatment of aromatic C'-H fragment / comparison with experiment / spin polarisation in a N-H fragment / spin polarisation in an aromatic C'-C-H fragment / extension to aromatic C'-CH2 fragment / spin polarisation in an aromatic C'-C-C-H fragment / spin polarisation in an aromatic C'-C(n-1)H fragment / interpretations of the results of the calculations / comparison with experiment: introduction / C'-H proton hyperfine coupling constants / C'-CH2 proton hyperfine coupling constants / C'-C-CH2 proton hyperfine coupling constants / proton hyperfine coupling constants in N-C(n)H(2) fragments / conclusion / hyperconjugation in an aromatic C'-CH2 fragment: introduction / huckel theories / hyperconjugation in pyracene and acenaphthene / the model for pi electron calculations / calculation of resonance integrals / coulomb integrals / calculation of the proton hyperfine coupling constants / the model for the extended huckel calculations / energy levels and pi MO coefficients / evaluation of the results for pi electrons / charge distributions / energy levels and binding energies / comparison of napthalene with pyracene and acenaphthene / predicted proton hyperfine coupling constants / variation of the coulomb integrals / variation of the constant k / variation of the parameters for the CH2 groups / self-consistent field approach / conclusion / hyperconjugation in an aromatic C'-C-CH2 fragment / conclusion / appendices / references / further hyperconjugation studies
"This thesis, the first thesis in theoretical chemistry submitted for the degree of Master of Science at Victoria University of Wellington, has been designed to illustrate two alternative approaches to theoretical studies. The first five chapters illustrate the modern use of operator orbital calculations for large organic molecules, using a giant high speed electronic computer." - preface.
Contents:
Introduction: the problem / fundamental theory of hyperfine interactions / systems to be considered / spin polarisation / hyperconjugation / literature survey / spin polarisation calculations for organic fragments: introduction / aromatic C'-H fragment: introduction / valence bond treatment of aromatic C'-H fragment / molecular orbital treatment of aromatic C'-H fragment / comparison with experiment / spin polarisation in a N-H fragment / spin polarisation in an aromatic C'-C-H fragment / extension to aromatic C'-CH2 fragment / spin polarisation in an aromatic C'-C-C-H fragment / spin polarisation in an aromatic C'-C(n-1)H fragment / interpretations of the results of the calculations / comparison with experiment: introduction / C'-H proton hyperfine coupling constants / C'-CH2 proton hyperfine coupling constants / C'-C-CH2 proton hyperfine coupling constants / proton hyperfine coupling constants in N-C(n)H(2) fragments / conclusion / hyperconjugation in an aromatic C'-CH2 fragment: introduction / huckel theories / hyperconjugation in pyracene and acenaphthene / the model for pi electron calculations / calculation of resonance integrals / coulomb integrals / calculation of the proton hyperfine coupling constants / the model for the extended huckel calculations / energy levels and pi MO coefficients / evaluation of the results for pi electrons / charge distributions / energy levels and binding energies / comparison of napthalene with pyracene and acenaphthene / predicted proton hyperfine coupling constants / variation of the coulomb integrals / variation of the constant k / variation of the parameters for the CH2 groups / self-consistent field approach / conclusion / hyperconjugation in an aromatic C'-C-CH2 fragment / conclusion / appendices / references / further hyperconjugation studies
Media/Materials
Physical description
222 pages : equations, programmes ; 27 cm
Other title
Thesis submitted for the degree of master of science in chemistry
Credit line
John Bailey. 1965. Hyperfine interactions in organic fragments, PUB-2019-27.2. Walsh Memorial Library, The Museum of Transport and Technology (MOTAT).
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