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dc.contributor.advisorGlaser, Rainer, 1957-eng
dc.contributor.authorYin, Jianeng
dc.date.issued2012eng
dc.date.submitted2012 Summereng
dc.descriptionTitle from PDF of title page (University of Missouri--Columbia, viewed on July 31, 2013).eng
dc.descriptionThe entire thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file; a non-technical public abstract appears in the public.pdf file.eng
dc.descriptionDissertation advisor: Dr. Rainer Glasereng
dc.descriptionIncludes bibliographical references.eng
dc.descriptionVita.eng
dc.descriptionPh. D. University of Missouri--Columbia 2012.eng
dc.descriptionDissertations, Academic -- University of Missouri--Columbia -- Chemistry.eng
dc.description"July 2012"eng
dc.description.abstract[ACCESS RESTRICTED TO THE UNIVERSITY OF MISSOURI AT AUTHOR'S REQUEST.] This dissertation summarizes a few different projects I have contributed to in Dr. Glaser's group during the past five years. The first part is chapter 2 and 3, which describe the results of theoretical studies related to adenine synthesis. The second part is chapter 4 on nitrogen dioxide and its natural extension chapter 5 on nitric oxide dioxygenases. The third part is about an anticancer drug tirapazamine from chapter 6 to chapter 8. In chapter 2 we explored the isomerization and thermodynamic preferences of nitirlium ion 8. Chapter 3 reports an unexpected phenomenon revealed in adenine formation calculations: the asymmetry of the N-inversion paths during the (Z)/(E) isomerization of 1H-purine-6(9H)-imine. Chapter 4 provides great demonstrations for spin delocalization and spin polarization effects. The spin-density distribution provides a practical connection to chemical reactivity because radical reactivity of the system tends to occur at positions with high α-spin concentration. The interaction between oxygenated heme protein and nitric oxide calculated in chapter 5 provides a perfect example for such reactions. Chapter 6, 7 and 8 describe results of a close collaboration with Prof. Gates group. Tirapazamine (TPZ) can cause hypoxia-selective, redox-activated DNA strand cleavage and nucleobase damage in solid tumors. A series of TPZ analogs were synthesized and studied in the Gates laboratory and possible reaction channels for their activation were studied with modern electronic structure methods by the Glaser group.eng
dc.format.extentxiii, 341 pageseng
dc.identifier.oclc872568716eng
dc.identifier.urihttps://hdl.handle.net/10355/36774
dc.identifier.urihttps://doi.org/10.32469/10355/36774eng
dc.languageEnglisheng
dc.publisherUniversity of Missouri--Columbiaeng
dc.relation.ispartofcollectionUniversity of Missouri--Columbia. Graduate School. Theses and Dissertations.eng
dc.rightsAccess is limited to the campus of the University of Missouri--Columbia.eng
dc.subjectadenine synthesiseng
dc.subjectnitrogen dioxideeng
dc.subjecttirapazamineeng
dc.subjectDNA strand cleavageeng
dc.titleConformational studies on adenine formation and spin properties of bio-related radicalseng
dc.typeThesiseng
thesis.degree.disciplineChemistry (MU)eng
thesis.degree.grantorUniversity of Missouri--Columbiaeng
thesis.degree.levelDoctoraleng
thesis.degree.namePh. D.eng


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