NMR and Computational Studies of Paramagnetic Compounds
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Authors
Dai, Yizhe
Date
Type
thesis
Language
eng
Keyword
NMR , Computational Chemistry , Paramagnetic Compounds , Solid-state NMR
Alternative Title
Abstract
Unlike diamagnetic compounds, paramagnetic samples are more difficult to study by NMR because they usually exhibit wide chemical shift ranges and broadened signals. These peculiar features are mainly due to the strong hyperfine interactions between magnetic dipoles of unpaired electrons and nuclei. In order to understand experimentally observed NMR signals from paramagnetic molecules, quantum chemical calculations are often desirable. This thesis focuses on two areas of NMR studies of paramagnetic compounds. First, we have examined solution-state 1H, 13C, and 17O NMR spectra of several small paramagnetic vanadium compounds and established the validity of DFT computational approaches for calculating hyperfine shifts on 1H, 13C, and 17O nuclei. We then attempted to study a protein (transferrin) containing V(III) ions by 17O NMR. Second, we used the solid-state NMR data for paramagnetic Cu(DL-alanine)2•H2O reported in the literature to evaluate a periodic DFT code BAND in computing hyperfine coupling tensors in solids. This is the first time that this kind of test for BAND is carried out for molecular solids.
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Attribution-ShareAlike 3.0 United States
Queen's University's Thesis/Dissertation Non-Exclusive License for Deposit to QSpace and Library and Archives Canada
ProQuest PhD and Master's Theses International Dissemination Agreement
Intellectual Property Guidelines at Queen's University
Copying and Preserving Your Thesis
This publication is made available by the authority of the copyright owner solely for the purpose of private study and research and may not be copied or reproduced except as permitted by the copyright laws without written authority from the copyright owner.
Queen's University's Thesis/Dissertation Non-Exclusive License for Deposit to QSpace and Library and Archives Canada
ProQuest PhD and Master's Theses International Dissemination Agreement
Intellectual Property Guidelines at Queen's University
Copying and Preserving Your Thesis
This publication is made available by the authority of the copyright owner solely for the purpose of private study and research and may not be copied or reproduced except as permitted by the copyright laws without written authority from the copyright owner.