Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs

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dc.contributor.advisorJackson, Graham Ellisen_ZA
dc.contributor.authorDyosi, Zolanien_ZA
dc.date.accessioned2014-09-10T12:36:05Z
dc.date.available2014-09-10T12:36:05Z
dc.date.issued2002en_ZA
dc.descriptionIncludes bibliographical references.en_ZA
dc.description.abstractAb-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.en_ZA
dc.identifier.apacitationDyosi, Z. (2002). <i>Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs</i>. (Thesis). University of Cape Town ,Faculty of Science ,Department of Chemistry. Retrieved from http://hdl.handle.net/11427/7413en_ZA
dc.identifier.chicagocitationDyosi, Zolani. <i>"Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs."</i> Thesis., University of Cape Town ,Faculty of Science ,Department of Chemistry, 2002. http://hdl.handle.net/11427/7413en_ZA
dc.identifier.citationDyosi, Z. 2002. Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs. University of Cape Town.en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Dyosi, Zolani AB - 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. DA - 2002 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2002 T1 - Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs TI - Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs UR - http://hdl.handle.net/11427/7413 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/7413
dc.identifier.vancouvercitationDyosi Z. Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs. [Thesis]. University of Cape Town ,Faculty of Science ,Department of Chemistry, 2002 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/7413en_ZA
dc.language.isoengen_ZA
dc.publisher.departmentDepartment of Chemistryen_ZA
dc.publisher.facultyFaculty of Scienceen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.subject.otherChemistryen_ZA
dc.titlePrediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programsen_ZA
dc.typeMaster Thesis
dc.type.qualificationlevelMasters
dc.type.qualificationnameMScen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceThesisen_ZA
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