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Articles 1 - 4 of 4
Full-Text Articles in Chemistry
Tethered Axial Coordination As A Control Modality In Rhodium(Ii)-Catalyzed Carbene Transfer Reactions, Anthony Dean Abshire
Tethered Axial Coordination As A Control Modality In Rhodium(Ii)-Catalyzed Carbene Transfer Reactions, Anthony Dean Abshire
Doctoral Dissertations
Rhodium(II) paddlewheels are versatile carbene transfer catalyst that are broadly applied in insertion reactions, cycloadditions, and ylide transformations. The effects of axial coordination in rhodium(II)-catalyzed carbene transfer reactions are still little understood due to compounding factors that are difficult to isolate. Traditionally, researchers study axial coordination by addition of Lewis base additives. To ensure interaction between the Lewis base and catalyst, high molar equivalents are used. This can also have the undesired effect of hampering the activity of the catalyst and suppressing the yield of the reaction. We have developed ligands with a tethered Lewis base to overcome these issues. …
Turning Density Functional Theory Calculations Into Molecular Mechanics Simulations : Establishing The Fluctuating Density Model For Rna Nucleobases, Christopher A. Myers
Turning Density Functional Theory Calculations Into Molecular Mechanics Simulations : Establishing The Fluctuating Density Model For Rna Nucleobases, Christopher A. Myers
Legacy Theses & Dissertations (2009 - 2024)
Molecular mechanics (MD) simulations and density functional theory (DFT) have been the backbone of computational chemistry for decades. Due to its accuracy and computational feasibility, DFT has become the go-to method for theoretically predicting interaction energies, polarizability, and other electronic properties of small molecules at the quantum mechanical level. Although less fundamental than DFT, molecular mechanics (MM) algorithms have been just as influential in the fields of biology and chemistry, owing their success to the ability to compute measurable, macroscopic quantities for systems with tens of thousands to hundreds of thousands of atoms at a time. Nevertheless, MD simulations would …
A Study Of Cannabigerolic Acid And Its Derivatives Via Raman Spectroscopy And Density Functional Theory, Trevor Wolfe
A Study Of Cannabigerolic Acid And Its Derivatives Via Raman Spectroscopy And Density Functional Theory, Trevor Wolfe
Honors Theses
The cannabinoids are a class of molecules endogenous to the cannabis plant. Their scientific relevance has increased in recent years due to the mercurial legal status of marijuana across the United States. Some of the most known are cannabidiol (CBD), δ9-tetrahydrocannabinol (δ9-THC), and δ8-THC due in large part to their widespread use, especially in states where marijuana and related products are legal. However, cannabigerolic acid (CBGA) is arguably the most important cannabinoid; it is enzymatically converted into other acidic cannabinoids, which subsequently undergo non-enzymatic processes (isomerization, thermal decarboxylation, oxidation, etc.) to synthesize further cannabinoids. Although there is a wealth of …
Dft / Tddft Insights Into Excited State Intra-Molecular Hydrogen Atom Transfer Mechanism In Liqcoumarin: An Efp1 Study, Kandigowda Jagadeesha, Yelechakanahally Lingaraju Ramu, Mariyappa Ramegowda
Dft / Tddft Insights Into Excited State Intra-Molecular Hydrogen Atom Transfer Mechanism In Liqcoumarin: An Efp1 Study, Kandigowda Jagadeesha, Yelechakanahally Lingaraju Ramu, Mariyappa Ramegowda
Turkish Journal of Chemistry
The theoretical calculations were carried out on Liqcoumarin (LC) and its water complex LC+(H20)4-[LCH] at the ground (S0) / first excited states (S1) by employing density functional theory (DFT) / state specific time-dependent density functional theory (SS-TDDFT). In LC and LCH, there is an intra-molecular hydrogen bond between hydroxyl group and acetyl group along with four inter-molecular hydrogen bonds in the hydrated molecule. The computational studies of molecular structural parameters, electrostatic potential, NBO analysis, molecular orbital's, and UV-Vis spectra of both molecules under polar solvents were explored by B3LYP / 6-31G (d,p) / PCM / EFP1 method. The intra-molecular hydrogen …