Experimental and Theoretical Studies in Nuclear Magnetic Resonance

structure of molecules by gaining insight into nuclear interactions. Used in conjunction with theoretical calculations, NMR has the potential to elucidate these nuclear interactions and how they affect structure, bonding and dynamics on a molecular scale. The first two projects presented herein study the peroxide explosive BLOCKIN BLOCKIN hexamethylene BLOCKIN BLOCKIN triperoxide BLOCKIN BLOCKIN diamine BLOCKIN BLOCKIN (HMTD). BLOCKIN BLOCKIN BLOCKIN BLOCKIN In BLOCKIN BLOCKIN the BLOCKIN BLOCKIN first BLOCKIN BLOCKIN project, BLOCKIN BLOCKIN we BLOCKIN BLOCKIN use the characteristics of the solid-­‐state NMR lineshape to determine the 14 N quadrupole coupling constant (CQ). The second project uses multi-­‐dimensional solution-­‐state NMR and chiral shift reagents to show that there are two enantiomeric pairs of HMTD conformers. The third project introduces the new two-­‐ dimensional NMR technique Slow Turning Reveals Enormous Quadrupole Interactions (STREAQI) to find the nuclear electronic parameters in one experiment, when ordinarily the very large CQ requires multiple experiments to obtain the entire lineshape. The final project studies the biological analog dimethylthiourea copper (I) chloride, in which the CQ, chemical shift anisotropy (Δδ) and isotropic chemical shift (δi) are found using various experimental and theoretical methods. iii This work is dedicated to: my fiancé and best friend Monica Kinde, my family and friends, you know who you are and what you've done. J iv Acknowledgements I would firstly like to thank my advisor, Professor Gerard Harbison for all of his guidance and expertise and support. I would also like to thank my committee Herman Batelaan for all their helpful advice. Thanks to all of my lab mates who have helped me greatly, Dr. Kempinger: thank you for all of your guidance and support. Thanks to Professor Jody Redepenning and Eva Bachman for their help in the process of finishing my dissertation. Thank you to my high school chemistry teacher Jeanne Kraus who set me on the path of chemistry in the first place. To all my friends at UNL and beyond: without you I would be (even more) many more of you who I am almost certainly forgetting, I sincerely thank all of you. Thank you to all of the UNL Chemistry department staff for all of your hard work and support throughout my time here. Thank you to my parents Joe and Carol Persons: without your love and support I wouldn't be here now, and to my brother Steve, even though he is a packers fan. Thank …