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Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs
Includes bibliographical references.
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| Main Author: | |
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| Other Authors: | |
| Format: | Thesis |
| Language: | English |
| Published: |
Department of Chemistry
2014
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| _version_ | 1867614489876103168 |
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| access_status_str | Open Access |
| author | Dyosi, Zolani |
| author2 | Jackson, Graham Ellis |
| author_browse | Dyosi, Zolani Jackson, Graham Ellis |
| author_facet | Jackson, Graham Ellis Dyosi, Zolani |
| author_sort | Dyosi, Zolani |
| collection | Thesis |
| description | Includes bibliographical references. |
| format | Thesis |
| id | oai:open.uct.ac.za:11427/7413 |
| institution | University of Cape Town (South Africa) |
| language | eng |
| last_indexed | 2026-06-10T12:52:51.943Z |
| license_str | Not specified — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UCTD — University of Cape Town Open Access Repository |
| publishDate | 2014 |
| publishDateRange | 2014 |
| publishDateSort | 2014 |
| publisher | Department of Chemistry |
| publisherStr | Department of Chemistry |
| record_format | dspace |
| source_str | UCTD — University of Cape Town Open Access Repository |
| spelling | oai:open.uct.ac.za:11427/7413 Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs Dyosi, Zolani Jackson, Graham Ellis Chemistry Includes bibliographical references. Ab-initio, semi-empirical, and empirical calculations are used in computer programs separately or in conjunction with one another to calculate predicted chemical shifts for a wide range of chemical compounds. 1H-spectra for several flexible and rigid organic compounds were acquired on Oxford-Broker spectrometer and interpreted using two-dimensional NMR techniques. ACD-V 4 and CHARGE-V7 programs were used to predict 1H chemical shifts for these compounds. 1H and 13C_spectra for alkaloids were also collected using a Varian spectrometer and also interpreted with the use of multi-pulse techniques. CHARGE-V7, ACD-V4 (1H and 13C) predictor programs together with SpecInfo-V3.2 (1H and 13C) predictor program were used in the prediction of chemical shifts for alkaloids. The results obtained for flexible and rigid organic compounds indicate good calculation of 1H-chemical shifts by both CHARGE-V7 and ACD-V4 programs. These results are contrary to the poor chemical shifts generated by these programs for a1kaloids. The poor prediction of alkaloids could be due to the absence of similar fragments in ACD-V4 and SpecInfo-V3.2 program's databases. Poor parameterisation of CHARGE-V7 program coupled with complex spectra of a1kaloids could be contributing to the inaccurate predicted chemical shifts. Increasing the size of the user database for SpecInfo and ACD programs would improve the accuracy in prediction of both 1H and 13C chemical shifts. Improvement in the accuracy of parameterisation of CHARGE-V7 to cater for rare compounds such as natural products is also required. 2014-09-10T12:36:05Z 2014-09-10T12:36:05Z 2002 Master Thesis Masters MSc http://hdl.handle.net/11427/7413 eng application/pdf Department of Chemistry Faculty of Science University of Cape Town |
| spellingShingle | Chemistry Dyosi, Zolani Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs |
| thesis_degree_str | Master's |
| title | Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs |
| title_full | Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs |
| title_fullStr | Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs |
| title_full_unstemmed | Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs |
| title_short | Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs |
| title_sort | prediction of proton and carbon 13 nmr chemical shifts using chemical shift prediction programs |
| topic | Chemistry |
| url | http://hdl.handle.net/11427/7413 |
| work_keys_str_mv | AT dyosizolani predictionofprotonandcarbon13nmrchemicalshiftsusingchemicalshiftpredictionprograms |