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A Short & Sweet Story Of Iowa State University Capstones, Theses and Graduate Theses and Dissertations Dissertations 2014 A short & sweet story of CHO Marilu G. Dick-Perez Iowa State University Follow this and additional works at: https://lib.dr.iastate.edu/etd Part of the Analytical Chemistry Commons, and the Physical Chemistry Commons Recommended Citation Dick-Perez, Marilu G., "A short & sweet story of CHO" (2014). Graduate Theses and Dissertations. 13987. https://lib.dr.iastate.edu/etd/13987 This Dissertation is brought to you for free and open access by the Iowa State University Capstones, Theses and Dissertations at Iowa State University Digital Repository. It has been accepted for inclusion in Graduate Theses and Dissertations by an authorized administrator of Iowa State University Digital Repository. For more information, please contact [email protected]. A short & sweet story of CHO by Marilú G. Dick-Pérez A dissertation submitted to the graduate faculty in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Major: Chemistry Program of Study Committee: Theresa L. Windus, Co-Major Professor Mei Hong, Co-Major Professor Mark S Gordon Thomas Holme Emily Smith Iowa State University Ames, Iowa 2014 Copyright ©Marilu G. Dick-Perez, 2014. All rights reserved. ii TABLE OF CONTENTS ACKNOWLEDGMENTS ............................................................................................................. iv ABSTRACT ................................................................................................................................ vi CHAPTER 1. INTRODUCTION ................................................................................................... 1 NMR Theory and Experiments ............................................................................................... 1 Quantum Chemistry Theory ................................................................................................. 11 Teaching Undergraduate Quantum Chemistrys .................................................................... 22 Thesis Organization .............................................................................................................. 23 References ............................................................................................................................. 24 CHAPTER 2. STRUCTURE AND INTERACTIONS OF PLANT CELL-WALL POLYSACCHARIDES BY TWO- AND THREE-DIMENSIONAL MAGIC-ANGLE- SPINNING SOLID-STATE NMR ............................................................................................... 28 Abstract ................................................................................................................................. 28 Introduction ........................................................................................................................... 29 Materials and Methods .......................................................................................................... 31 Results ................................................................................................................................... 37 Discussion ............................................................................................................................. 50 Acknowledgment .................................................................................................................. 54 Supporting Information Available ........................................................................................ 54 References ............................................................................................................................. 54 CHAPTER 3. MULTIDIMENSIONAL SOLID-STATE NMR STUDIES OF THE STRUCTURE AND DYNAMICS OF PECTIC POLYSACCHARIDES IN UNIFORMLY 13C-LABELED ARABIDOPSIS PRIMARY CELL WALLS .............................. 58 Abstract ................................................................................................................................. 58 Introduction ........................................................................................................................... 59 Experimental Section ............................................................................................................ 62 Results and Discussion ......................................................................................................... 66 Acknowledgement ................................................................................................................ 84 References ............................................................................................................................. 84 CHAPTER 4. BENCHMARK STUDY OF GLUCOSE FOR POLYSACCHARIDE CHEMICAL SHIFT CALCULATIONS ...................................................................................... 88 Abstract ................................................................................................................................. 88 Introduction ........................................................................................................................... 88 Methodology and Theory ...................................................................................................... 90 Results and Discussion ......................................................................................................... 93 Conclusion ............................................................................................................................ 98 Acknowledgement ................................................................................................................ 99 iii References ............................................................................................................................. 99 CHAPTER 5. RELATING QM DERIVED MALONIC ACID CLUSTERS TO HIGHLY CONCENTRATED HYDRATED PARTICLES ....................................................................... 102 Abstract ............................................................................................................................... 102 Introduction ......................................................................................................................... 102 Methodology ....................................................................................................................... 104 Results and Discussion ....................................................................................................... 107 Conclusion .......................................................................................................................... 112 Acknowledgement .............................................................................................................. 113 References ........................................................................................................................... 113 CHAPTER 6. A QUANTUM CHEMISTRY CONCEPT INVENTORY FOR PHYSICAL CHEMISTRY CLASSES ........................................................................................................... 117 Abstract ............................................................................................................................... 117 Introduction ......................................................................................................................... 117 Instrument Development ..................................................................................................... 119 Results ................................................................................................................................. 122 Summary ............................................................................................................................. 130 Acknowledgment ................................................................................................................ 130 References ........................................................................................................................... 131 CHAPTER 7. DISSERTATION CONCLUSION ...................................................................... 134 References ........................................................................................................................... 136 APPENDIX A: CHAPTER 2 SUPPORTING INFORMATION ............................................... 137 APPENDIX B: CHAPTER 3 SUPPORTING INFORMATION ............................................... 149 APPENDIX C: CHAPTER 4 SUPPORTING INFORMATION ............................................... 154 APPENDIX D: CHAPTER 5 SUPPORTING INFORMATION ............................................... 155 iv ACKNOWLEDGMENTS To my scientific family at Iowa State University, Idaho State University and College of Southern Idaho, thanks for encouraging and providing me with opportunities to grow. Special thanks to my major professors, Theresa Windus and Mei Hong who have taught me more than I could have hoped for. I’m grateful to my “chemistry mom,” Rosa Davila at CSI, who believed in my abilities before I started to and for teaching me that “hard teachers” should not be avoided. I’m indebted to the great professors at Idaho State University especially Profs. Rob Holman and René Rodriguez for giving me great freedom in the lab. To my past and present committee members: Profs. Emily Smith, Klaus Schmidt-Rohr, Mark Gordon, Olga Zabotina and Tom Holme, I appreciate your support. I am especially grateful to former and current Windus and Hong group members
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