Index Catalog // ScholarsArchive@OSU

Elucidating the Origins of Trends and Selectivities of Organic Reactions through Computations and Data Analysis Techniques

Creator:: Richardson, H. Camille
Abstract:: In this dissertation, a novel method for analyzing computed transition states (TS) for organic reactions is disclosed. It introduces the use of localization-delocalization matrices as parameters in a linear free energy relationship to determine the transition state interactions responsible for differences in energy between the major and minor TS in...
Resource Type:: Dissertation
Full Text:: sisterhood. CONTRIBUTION OF AUTHORS Chapter 2. Jeremy P. Bard, Jacob M. Odulio, Joshua

Insights and Patterns from Quantitative and Statistical Analyses of Chemical Systems

Creator:: Grove, Markas Albert
Abstract:: The work presented here is the culmination of efforts in describing complex chemical systems with statistical methods, thereby providing relatively simple quantitative models and easily comprehensible qualitative insights. The following investigations have various goals, such as development of new methods, fundamental understanding, molecular control of chemical species, and advancement of...
Resource Type:: Dissertation
Full Text:: Munday, Claire Young, and Alexandra Slawin conducted the synthesis and experiments for this project

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:: conducted the synthesis and experiments for this project. Alexandra M. Z. Slawin obtained X-ray crystal

Computational Rationalizations of Mechanism and Stereocontrol in Small-Molecule Lewis Base Organocatalysis

Creator:: McCauley-Walden, Daniel W.
Abstract:: My work has focused on investigating synthetic organic reactions using applied computational methods. Non-covalent interactions are critical to catalysis, mechanism, and stereoselectivity, with the most prominent interaction for isothioureas being the S···O contact between the catalyst sulfur atom and the oxygen of the acyl group. A comprehensive joint experimental and...
Resource Type:: Dissertation
Full Text:: Brice, Emily R. T. Robinson, Charlene Fallan, David B. Cordes, and Alexandra M. Z. Slawin conducted

Probing Aqueous Ion-Pairing and Speciation of Group V Polyoxometalates

Creator:: Sures, Dylan J.
Abstract:: Polyoxometalates are discrete anionic oxo clusters of the Group V and VI transition metals that can be conceptualized as molecular metal oxides. Because they are pairable with any alkali cation, a great deal of fundamental chemistry can be gleaned from their study, including solubility trends and insight into cation binding...
Resource Type:: Dissertation
Full Text:: course of my graduate school experience. To Dr. Alexandra Navrotsky, Dr. Sulata Sahu, and Dr. G.P

Racemic and Enantioselective Synthesis of Cavicularin

Creator:: Zhao, Peng
Abstract:: This dissertation describes the racemic and enantioselective synthesis cavicularin. Cavicularin is a macrocyclic bisbibenzyls family member natural product. It has been an attractive synthetic target due to its intriguing structure: the macrocyclic core imparts sufficient strain on the system to force one benzene rings to adopt a boat-shaped conformation, out...
Resource Type:: Dissertation
Full Text:: : ______________________________________________________ Christopher M. Beaudry This dissertation describes the racemic and enantioselective

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:: . Lett. 2012, 14, 2154; (e) Leckie, S. M.; Brown, T. B.; Pryde, D.; Lebl, T.; Slawin, A. M. Z.; Smith, A

Catalyst selective and regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies

Creator:: Gould, Eoin, Walden, Daniel M., Kasten, Kevin, Johnston, Ryne C., Wu, Jiufeng, Slawin, Alexandra M., Mustard, Thomas J. L., Johnston, Brittany, Davies, Tony, Cheong, Paul Ha-Yeon, and Smith, Andrew D.
Abstract:: The regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates is described, with DMAP giving preferential N-carboxylation and triazolinylidenes promoting selective C-carboxylation (both with up to >99 : 1 regioselectivity). An enantioselective O- to C-carboxyl variant using NHC catalysis is demonstrated (up to 92% ee), while mechanistic and DFT studies outline...
Resource Type:: Article
Full Text:: Daniel M. Walden,b Kevin Kasten,a Ryne C. Johnston,b Jiufeng Wu,a Alexandra M. Z. Slawin,a Thomas J. L

Hydrogenation and hydrogenolysis products from bark phenolic acids

Creator:: Peterson, William Emery
Resource Type:: Masters Thesis

The purification and characterization of a soluble mitochondrial adenosinetriphosphatase from cabbage, Brassica oleracea

Creator:: Petersen, Thomas Gordon
Resource Type:: Masters Thesis
Full Text:: stimulated by ?,t+* dichlorophenoxyacetic acid. (2,1+-D) in the range I x lO-6 M tr( to 1x lO-) M; by 2

ScholarsArchive@OSU

Elucidating the Origins of Trends and Selectivities of Organic Reactions through Computations and Data Analysis Techniques

Insights and Patterns from Quantitative and Statistical Analyses of Chemical Systems

Strategic Application of Computations to Diverse Chemical Systems

Computational Rationalizations of Mechanism and Stereocontrol in Small-Molecule Lewis Base Organocatalysis

Probing Aqueous Ion-Pairing and Speciation of Group V Polyoxometalates

Racemic and Enantioselective Synthesis of Cavicularin

Rationalization and innovative design of asymmetric organocatalysts through computational investigation

Catalyst selective and regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies

Hydrogenation and hydrogenolysis products from bark phenolic acids

The purification and characterization of a soluble mitochondrial adenosinetriphosphatase from cabbage, Brassica oleracea

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