Index Catalog // ScholarsArchive@OSU

Computational Investigation into the Mechanisms and Origins of Selectivity in Selected Organic and Organometallic Chemical Processes

Creator:: Harper, Jordan L.
Abstract:: Put generally, the work I have conducted in my time at Oregon State University has been to answer two questions. The first of these is “Why do I get this particular product from this particular chemical reaction?” and the second is “How do the reagents in this chemical reaction lead...
Resource Type:: Dissertation
Full Text:: University has been to answer two questions. The first of these is “Why do I get this particular product

Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation

Creator:: Mustard, Thomas J. L.
Abstract:: Automation of computational chemistry, while only an engineering feat, has the potential to accelerating computational research be removing all by the science. The work in this thesis mainly discusses fundamental understanding of complex chemical systems. What is not obvious are the numerous tasks necessary for this fundamental understanding. Under the...
Resource Type:: Dissertation
Full Text:: feat, has the potential to accelerating computational research be removing all by the science. The

Using Computational Methods to Elucidate Reaction Mechanisms for Copper Catalyzed Reactions

Creator:: Caspary, Katherine E.
Abstract:: In this report, two studies are presented that utilize computations to predict and elucidate the reaction mechanisms of two different copper catalyzed reactions. Each study provides insight into the various chemical transformations, as well as the how and why behind regioselectivity and isotopic selectivity. The importance of this research is...
Resource Type:: Masters Thesis
Full Text:: Herman Frasch Foundation for Chemical Research (701-HF12), and the National Science Foundation (CHE

Rationalization and innovative design of asymmetric organocatalysts through computational investigation

Creator:: Johnston, Ryne Connell
Abstract:: My work on computing complex catalyzed organic transformations reveals that only a few subtle chemical factors, e.g. non-classical hydrogen bonding, (hyper)conjugation and steric effects, common across different catalyst manifolds are critical for catalysis and selectivity. Rational manipulation and exploitation of these factors has led to improved catalyst designs, which has...
Resource Type:: Dissertation
Full Text:: of the catalyst verified computational predictions. A chiral bifunctional aminothiourea has been

Application of Density Functional Theory to Exploration of Reactions

Creator:: Feoktistova, Taisiia
Abstract:: My work has focused on using density functional theory to elucidate mechanisms of organocatalytic and transition metal catalyzed reactions by considering competing mechanisms. In each of the three presented studies computational investigation complemented experimental work by predicting stereoselectivity or revealing origins of stereo, regio, or chemoselectivity. A study on the...
Resource Type:: Dissertation
Full Text:: Acknowledgements Financial support for this work has been provided by NIGMS R01 GM073072. P.H.Y.C. gratefully

Using Computational Studies to Characterize Aqueous Metal Clusters : From Spectroscopy to Stability

Creator:: Wills, Lindsay A.
Abstract:: In this dissertation, the spectroscopic properties and thermodynamic stability of a class of materials known as metal oxo and hydroxo clusters are studied. In aqueous solutions, many metals can aggregate into discrete clusters of metals bridged by oxo or hydroxo ligands. These clusters are of particular interest to us for...
Resource Type:: Dissertation
Full Text:: Paul Ha-Yeon Cheong In this dissertation, the spectroscopic properties and thermodynamic

Strategic Application of Computations to Diverse Chemical Systems

Creator:: Brueckner, Alexander C.
Abstract:: My work has focused on streamlining the study of organic compound structure, properties, and reactions by 1) understanding and using available computational software, 2) developing software packages to facilitate data manipulation as well as augment public programs, and 3) applying public and in-house developed software to further the understanding of...
Resource Type:: Dissertation
Full Text:: to the computations. Paul Ha-Yeon Cheong contributed in part to the preparation and review of this

Towards the Routine Computational Investigation of Complex Organocatalysis and Reaction Processes

Creator:: Ogba, O. Maduka
Abstract:: In this Dissertation, the mechanism and stereomechanics of complex organocatalysis and reaction processes are disclosed. The technologies and protocols currently being developed and utilized to efficiently investigate these systems using theory are highlighted. A detailed computational study of peptide-catalyzed acylations is disclosed. In particular, the magnitude of all possible non-bonding...
Resource Type:: Dissertation
Full Text:: are disclosed. Of primary importance to this study has been the “non-classical” hydrogen bond (e.g

CO₂ capture from wet flue gas using a water-stable and cost-effective metal-organic framework

Creator:: Loughran, Ryan P.
Abstract:: We report the use of MIL-120 as a water-stable and cost-effective metal-organic framework (MOF) for selectively capturing CO₂ from wet flue gas. Synthesized using inexpensive and environmentally benign reagents in water, MIL-120 possesses one-dimensional pores decorated with hydroxyl-bridged Al(III) ions and benzene rings with an interstitial spacing of 4.78 Å....
Resource Type:: Masters Thesis
Full Text:: has merit, feasible implementation will ultimately be governed by a cost-benefit analysis. To this

Structure-property relationships in oxides containing select platinum group metals

Creator:: Gatimu, Alvin J.
Abstract:: Oxide materials exhibit a wide variety of structures and properties. In particular, transition metal oxides tend to be highly stable while exhibiting a wide range of properties that can be used for numerous applications. This work focuses on investigating how the structures’ of 4d and 5d transition metal oxides influences...
Resource Type:: Dissertation
Full Text:: community [9]. In the U.S., this strong call for alternative energy sources has been well exemplified by

ScholarsArchive@OSU

Computational Investigation into the Mechanisms and Origins of Selectivity in Selected Organic and Organometallic Chemical Processes

Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation

Using Computational Methods to Elucidate Reaction Mechanisms for Copper Catalyzed Reactions

Rationalization and innovative design of asymmetric organocatalysts through computational investigation

Application of Density Functional Theory to Exploration of Reactions

Using Computational Studies to Characterize Aqueous Metal Clusters : From Spectroscopy to Stability

Strategic Application of Computations to Diverse Chemical Systems

Towards the Routine Computational Investigation of Complex Organocatalysis and Reaction Processes

CO₂ capture from wet flue gas using a water-stable and cost-effective metal-organic framework

Structure-property relationships in oxides containing select platinum group metals

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