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

 

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dc.contributor.advisor Jackson, Graham Ellis en_ZA
dc.contributor.author Dyosi, Zolani en_ZA
dc.date.accessioned 2014-09-10T12:36:05Z
dc.date.available 2014-09-10T12:36:05Z
dc.date.issued 2002 en_ZA
dc.identifier.citation Dyosi, Z. 2002. Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs. University of Cape Town. en_ZA
dc.identifier.uri http://hdl.handle.net/11427/7413
dc.description Includes bibliographical references. en_ZA
dc.description.abstract 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. en_ZA
dc.language.iso eng en_ZA
dc.subject.other Chemistry en_ZA
dc.title Prediction of proton and carbon-13 NMR chemical shifts using chemical shift prediction programs en_ZA
dc.type Master Thesis
uct.type.publication Research en_ZA
uct.type.resource Thesis en_ZA
dc.publisher.institution University of Cape Town
dc.publisher.faculty Faculty of Science en_ZA
dc.publisher.department Department of Chemistry en_ZA
dc.type.qualificationlevel Masters
dc.type.qualificationname MSc en_ZA
uct.type.filetype Text
uct.type.filetype Image
dc.identifier.apacitation Dyosi, 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/11427/7413 en_ZA
dc.identifier.chicagocitation Dyosi, 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/11427/7413 en_ZA
dc.identifier.vancouvercitation Dyosi 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/11427/7413 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


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