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Full-Text Articles in Physical Sciences and Mathematics
Structural Analysis Of [Ni(Dippe)] Fragment Using Computational Methods, Jennifer L. Sanchez
Structural Analysis Of [Ni(Dippe)] Fragment Using Computational Methods, Jennifer L. Sanchez
Theses and Dissertations
The structural analysis of the Nickel (Bisdiisopropylphospino)ethane, also known as [Ni(dippe)H]2, has been heavily studied in our group in collaboration with William D. Jones's group. A computational analysis of the [Ni(dippe)] fragment was performed to determine the structural relationship between the nickel center and its phosphine ligand, due to phosphines having both electronic and steric properties. The reactivity of the Nickel will be most dependent on the dippe ligand. A conformational search generated 244 conformers after a thorough minimization using Molecular Mechanic (MM) calculations where a thorough minimization was performed and then re-minimized using a SEED command until unique conformers …
Investigation Of The C—Cn Bond Activation Of Fluorinated Benzonitriles With [Ni(Dmpe)] And Dft Benchmarking Study With [Ni(Dippe)], Dominique C. Gallegos
Investigation Of The C—Cn Bond Activation Of Fluorinated Benzonitriles With [Ni(Dmpe)] And Dft Benchmarking Study With [Ni(Dippe)], Dominique C. Gallegos
Theses and Dissertations
Carbon-carbon bond activation has become a rapidly growing area of research due to its extensive range of applications. Despite the significant progress that has been made in this field, the cleavage of kinetically inert and thermodynamically stable C—C σ-bonds under mild homogeneous conditions remains a challenge. The activation is primarily limited to systems in which either relief of strain or aromatization serves as a driving force. A notable exception to this is the oxidative addition of unstrained C—CN bonds of nitriles. In this study, we are looking at the effect of fluoro substituents. We hypothesized …