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Computational studies on the effects of heteroatom substitution in delocalized pi systems
The effects of heteroatom (or group) substitution in several delocalized x systems are discussed. A brief review of the various types of heteroatom substitutions which preserve an isoelectronic valence space is presented. In the second chapter, a rationalization is presented for why silabenezene readily dimerizes, whereas the ...
Theoretical and experimental investigations of diradicals, pyramidalized alkenes, and bent alkynes
Radical anions have been generated in the gas-phase as potential precursors of diradicals, pyramidalized alkenes, and bent Akynes. The radical anions were studied by gas-phase ion experiments and by density functional theory (DFT) and ab initio calculations. The reaction of cyclopentanone with O·- produced three isomers---the ...
Mechanistic studies of the oxidations of hydrocarbons by manganese and ruthenium transition metal complexes
The oxidation of hydrocarbon C-H and O-H bonds can occur by a variety of mechanisms. These include stepwise processes such as initial electron or proton transfer, or concerted mechanisms such as hydride transfer or hydrogen-atom abstraction. Hydrocarbons containing weak C-H and O-H bonds are oxidized by Mn(hfacac)3 (hfacac = ...
Regenerating the sampling interface of modular chemical sensing systems
This dissertation describes modular chemical sensing systems (MCSS) and how the sampling interfaces of these systems can be regenerated. By regenerating the sampling interface, the reproducibility of the sensing system's measurements can be improved over traditional stationary sampling interfaces. The first modular chemical ...