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Full-Text Articles in Physical Sciences and Mathematics
Ab Initio Calculations Of Changes In Sulfur’S Orbital Energies And Sizes With Oxidation State As A Means Of Explaining Hypervalency, Anton V. Taraskin
Ab Initio Calculations Of Changes In Sulfur’S Orbital Energies And Sizes With Oxidation State As A Means Of Explaining Hypervalency, Anton V. Taraskin
Honors Projects
The energetics and orbital sizes of sulfur’s valence 3d and fluorine’s valence 2p orbitals were measured using a closed active space self-consistent field calculation to determine the degree of possible bonding available to sulfur’s 3d. It was determined that for orbital energies, the cc-pVXZ and aug sets converged hyperbolically onto a single energy value as X increased and that for both fluorine and sulfur orbital energies scaled down linearly with oxidation state. This resulted in a 0.47 hartree difference between the sulfur 3d and fluorine 2p orbitals at S0.6+ and F-0.1, far exceeding the energy gap between 3p and 2p …
A Study To Regioselectively Access Fluorinated Triazoles And Isoxazoles, Sweta Adhikari
A Study To Regioselectively Access Fluorinated Triazoles And Isoxazoles, Sweta Adhikari
Electronic Theses and Dissertations
The objective of the thesis is to develop regioselective methods for mono-fluorination of disubstituted triazoles, both 1,4- and 1,5-regioisomer, and isoxazoles. These strategies focus on one-pot direct access to final mono-fluorinated triazoles and isoxazoles. Eventually, these fluorinated substrates will be screened against various biological targets. Similarly, the optimization study of a regioselective method to generate 5-fluoro-1,4-disubstituted triazole was conducted. This reaction also utilized 1,3-dipolar cycloaddition to synthesize fluorinated triazole. However, difluoroalkene was used as a synthetic equivalent of fluoroalkyne for this method. This resulted into the inversion of polarity affording a different regioisomer. Here, fluoronitroalkene was identified as a synthetic …