Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Physical Sciences and Mathematics
The Isotopological Homodesmotic Reaction: A Further Refinement To The Quantification Of Aromaticity, Marco Olguin
The Isotopological Homodesmotic Reaction: A Further Refinement To The Quantification Of Aromaticity, Marco Olguin
Open Access Theses & Dissertations
Aromaticity imparts a significant energetic stabilization to various chemical systems as a result of cyclic pi-electron delocalization. One of the most widely used methods for the quantification of the Aromatic Stabilization Energy (ASE) of a molecule is the formulation of a Homodesmotic reaction. The following research employs a refined Homodesmotic approach based on previous work by Herndon and Mills which utilized Isotopological Homodesmotic Reactions (IHR) to determine the Aromatic Stabilization Energy (ASE) of a flourenyl cation. The advantage of employing an IHR for an ASE calculation is that the strain energy contribution from the sigma framework of reactant and product …
Pressure Induced Phase Transformation Of Sno2: An Ab Initio Constant Pressure Study, Daniel Tesfai Yehdego
Pressure Induced Phase Transformation Of Sno2: An Ab Initio Constant Pressure Study, Daniel Tesfai Yehdego
Open Access Theses & Dissertations
The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO2 gradually transforms into the CaCl2-type structure at 15 GPa. At a pressure of about 20 GPa, a phase transformation into a cubic fluorite-type structure is observed. The orthorhombic Pnma cotunnite-structured phase is observed above 150 GPa. The mechanisms of these phase transformations at the atomistic level are discussed.