Graduation Year
2022
Document Type
Dissertation
Degree
Ph.D.
Degree Name
Doctor of Philosophy (Ph.D.)
Degree Granting Department
Chemistry
Major Professor
Henry L. Woodcock, Ph.D.
Committee Member
Bill Baker, Ph.D.
Committee Member
Brian Space, Ph.D.
Committee Member
Joseph Larkin, Ph.D.
Keywords
Electronic Circular Dichroism, Nuclear Magnetic Resonance, Peptidomimetics, Quantum Mechanics
Abstract
Quantum Mechanics (QM) is a powerful tool in computational chemistry with a wide range of applications in both research and education. More and more, the scientific community is tackling research questions of increasing difficulty with an interdisciplinary approach between experimental and computational chemistry. QM methods are now developed to a point where computation can accurately predict chemical properties related to structure and function such as potential energy surfaces (PES), natural bond order analysis (NBO), nuclear magnetic resonance (NMR), and electronic circular dichroism (ECD). Herein, QM methods will be applied to research in peptidomimetics through PES and NBO calculations (Chapter 2 & 3), optimized for accurate prediction development of NMR chemical shifts in carbohydrates (Chapter 4), and structured for use as an interdisciplinary education tool for ECD structure elucidation (Chapter 5).
Scholar Commons Citation
Miller, Nicole Annette, "Interfacing Computational Techniques with Synthetic and Spectroscopic Methods for Research and Education" (2022). USF Tampa Graduate Theses and Dissertations.
https://digitalcommons.usf.edu/etd/10330
