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Synthesis And Catalytic Evaluation Of Novel C-Alpha-Methyl-Beta-Proline Analogues, And Concise Synthetic Approach To Nh-Fmoc-S-Trityl-C-Alpha-Methyl Cysteine, Hari Kiran Kotapati 2017 University of Southern Mississippi

Synthesis And Catalytic Evaluation Of Novel C-Alpha-Methyl-Beta-Proline Analogues, And Concise Synthetic Approach To Nh-Fmoc-S-Trityl-C-Alpha-Methyl Cysteine, Hari Kiran Kotapati

Dissertations

In the field of chemistry there is a growing demand for small molecule organocatalysts such as amino acids, more specifically proline and its analogues, which could catalyze various key chemical reactions in the synthesis of several biologically important molecules. Even though natural proline is reported to catalyze various chemical reactions, its use as organocatalyst is limited mainly due to the solubility issues in the reaction media and high catalyst loadings, which is not very ideal for bulk scale manufacturing. To address these limitations we planned to develop unnatural analogues of proline that could catalyze the reactions with lower catalyst loadings ...


Comparative Study Of The Tribological And Oxidative Properties Of Alpdmn Quasicrystals And Their Cubic Approximants, Chris Mancinelli, Jeff S. Ko, Cynthia J. Jenks, Patricia A. Thiel, Amy R. Ross, Thomas A. Lograsso, Andrew J. Gellman 2017 Carnegie Mellon University

Comparative Study Of The Tribological And Oxidative Properties Of Alpdmn Quasicrystals And Their Cubic Approximants, Chris Mancinelli, Jeff S. Ko, Cynthia J. Jenks, Patricia A. Thiel, Amy R. Ross, Thomas A. Lograsso, Andrew J. Gellman

Thomas A. Lograsso

An experimental comparison has been made between the properties of the surfaces of an Al70Pd21Mn9quasicrystal and its Al48Pd42Mn10 approximant. The Al70Pd21Mn9 sample was a single grain icosahedral quasicrystal cut to expose its five-fold symmetric (000001) surface. The approximant was polycrystalline β-phase Al48Pd42Mn10, which has a CsCl-type cubic structure. Surfaces of both were prepared under ultra-high vacuum (UHV) conditions and then used for comparative measurements of their frictional properties and oxidation rates. Both materials are oxidized by reaction with O ...


The Mathematical Structure Of Arrangement Channel Quantum Mechanics, James W. Evans 2017 Iowa State University

The Mathematical Structure Of Arrangement Channel Quantum Mechanics, James W. Evans

James W. Evans

A non-Hermitian matrix Hamiltonian H appears in the wavefunction form of a variety of many-body scattering theories. This operator acts on an arrangement channel Banach or Hilbert space 1(;' = Ell ncr where ,r is the N-particle Hilbert space and a are certain arrangement channels. Various aspects of the spectral and semigroup theory for H are considered. The normalizable and weak (wavelike) eigenvectors ofH are naturally characterized as either physical or spurious. Typically H is scalar spectral and "equivalent" to H on an H-invariant subspace of physical solutions. If the eigenvectors form a basis, by constructing a suitable biorthogonal system, we ...


The Investigation And Characterization Of The Reaction Of 2-Methylfuran And 2-Methyl-3-Buten-2-Ol With O(3p) And The Photodissociation Of Xylyl Bromide Isomers, Yasmin Fathi 2017 University of San Francisco

The Investigation And Characterization Of The Reaction Of 2-Methylfuran And 2-Methyl-3-Buten-2-Ol With O(3p) And The Photodissociation Of Xylyl Bromide Isomers, Yasmin Fathi

Master's Theses

This thesis has studied the oxidation behavior of different biofuels or additives, 2-methyl-3-buten-2-ol and 2-methylfuran, in combustion experiments at the Chemical Dynamics Beamline held at the Advanced Light Source of the Lawrence Berkley National Laboratory. The oxidation of these fuels were initiated through O(3P) and the combustion experiments were analyzed using a multiplexed chemical kinetics photoionization mass spectrometer with tunable synchrotron radiation. Products of the different reactions were identified using kinetic profiles and further characterized using the photoionization spectra. The amount of each species was calculated using branching fractions.

Additionally, the unimolecular dissociation of the xylyl bromide isomers ...


Electronic And Magnetic Properties Of Carbon-Based And Boron-Based Nano Materials, Rosi Gunasinghe 2017 Clark Atlanta University

Electronic And Magnetic Properties Of Carbon-Based And Boron-Based Nano Materials, Rosi Gunasinghe

Electronic Theses & Dissertations Collection for Atlanta University & Clark Atlanta University

The structural and electronic properties of covalently and non-covalently functionalized graphene are investigated by means of first-principles density-functional-theory. The electronic characteristics of non-covalently functionalized graphene by a planar covalent organic framework (COF) are investigated. The aromatic central molecule of the COF acts as an electron donor while the linker of the COF acts as an electron acceptor. The concerted interaction of donor acceptor promotes the formation of planar COF networks on graphene. The distinctive electronic properties of covalently functionalized fluorinated epitaxial graphene are attributed to the polar covalent C–F bond. The partial ionic character of the C–F bond ...


Adsorption And Wetting In Model Mesoporous Silicas And In Complex Metal Oxide Catalysts, Karthik Jayaraman 2017 Seton Hall University

Adsorption And Wetting In Model Mesoporous Silicas And In Complex Metal Oxide Catalysts, Karthik Jayaraman

Seton Hall University Dissertations and Theses (ETDs)

The surface of most metal oxides is covered by hydroxyl groups which influence many surface phenomena such as adsorption and wetting, catalysis and surface reactions. Surface chemistry of silica is a subject of exhaustive studies owing to a wide variety of practical applications of silica. In Chapter 1, a brief review of classification, synthesis and characterization of silica is provided. The hydroxylation of silica surface i.e the number of hydroxyl (-OH) groups on the surface is of utmost importance for its practical applications. In Chapter 2, a brief introduction to surface hydration of silica is provided followed by the ...


A Computational Approach To Studying The Properties Of Photosensitizers In Photodynamic Therapy, Keenan Komoto 2017 Western Washington University

A Computational Approach To Studying The Properties Of Photosensitizers In Photodynamic Therapy, Keenan Komoto

Graduate Student Conference

Cancer has long been a significant problem that has affected our world’s population for years and continues to this day. With the number of cases expected to increase annually there is a societal pressure to find effective treatment methods for eliminating cancer. Current forms of cancer treatment tend to cause detrimental effects to the human body and are usually quite expensive and long lasting, some costing upwards of $30,000 over an 8 week period. A more recently established form of cancer treatment known as photodynamic therapy is an effective treatment option for ridding cancers that lie on or ...


Electrochemical Time Of Flight For Rapid And Direct Measurement Of Diffusion Coefficients, Jonathan C. Moldenhauer 2017 University of Arkansas, Fayetteville

Electrochemical Time Of Flight For Rapid And Direct Measurement Of Diffusion Coefficients, Jonathan C. Moldenhauer

Theses and Dissertations

The determination of diffusion coefficients is of fundamental importance to the understanding of electrochemistry and sensors. Developing a method by which diffusion coefficients of Red/ox active analytes can be determined quickly and elegantly, would be a great advancement over presently accepted methods. This dissertation reports the reviving electrochemical time of flight (ETOF), and developing a method that allows for empirical determination of diffusion coefficients from a single measurement. ETOF is a generate and detect experiment where the time an electrochemically generated species takes to transit a known distance is measured and related to the diffusion coefficient of the species ...


Analyzing The Kinetics Of A Bromophenol Blue Fading Reaction In Basic Conditions For An Undergraduate Lab, Zeljka Popovic 2017 Georgia College and State University

Analyzing The Kinetics Of A Bromophenol Blue Fading Reaction In Basic Conditions For An Undergraduate Lab, Zeljka Popovic

Georgia College Student Research Events

Bromophenol blue is a common pH indicator and dye used in many different industries. Once a solution of bromophenol blue is placed in a concentrated basic solution, the color fades from a blue/violet color to clear solution with a pH of 4.6 or greater. The rate law of the reaction is analyzed through the use of a small footprint visible-near-infrared spectrometer (Vis-NIR) with a diode array detector. An absorbance wavelength of 590 nm as a function of time was collected using Ocean Optics OceanView software. The results contained in the data collection file are exported to a spreadsheet ...


Characterization Of Active Site Residues In Class I Nitronate Monooxygenase From Pseudomonas Aeruginosa Pao1, Christopher Aguillon 2017 Georgia State University

Characterization Of Active Site Residues In Class I Nitronate Monooxygenase From Pseudomonas Aeruginosa Pao1, Christopher Aguillon

Georgia State Undergraduate Research Conference

No abstract provided.


Hydration Site Of Cyclophilin A And Its Allosteric Effects On The Enzyme's Function, Abdullah Shouaib, Jonathan Lopez 2017 Georgia State University

Hydration Site Of Cyclophilin A And Its Allosteric Effects On The Enzyme's Function, Abdullah Shouaib, Jonathan Lopez

Georgia State Undergraduate Research Conference

No abstract provided.


Characterization Of Α-Anomeric Damaged Dna In Complex With Endonuclease Iv Using Fluorescence Resonance Energy Transfer (Fret), Beatrice Edjah 2017 Georgia State University

Characterization Of Α-Anomeric Damaged Dna In Complex With Endonuclease Iv Using Fluorescence Resonance Energy Transfer (Fret), Beatrice Edjah

Georgia State Undergraduate Research Conference

No abstract provided.


Synthesis Of 1-Phenyl-3,5-Diaryl-4-Bromopyrazoles, 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromopyrazoles, And 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromoisoxazoles., Keren Antoine, Anne K. Jean, Roseleen Almenord, Sierra A. Fleming, Titilope Akinwe, Paula Garzon, Julio C. Falcon 2017 Georgia State University

Synthesis Of 1-Phenyl-3,5-Diaryl-4-Bromopyrazoles, 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromopyrazoles, And 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromoisoxazoles., Keren Antoine, Anne K. Jean, Roseleen Almenord, Sierra A. Fleming, Titilope Akinwe, Paula Garzon, Julio C. Falcon

Georgia State Undergraduate Research Conference

No abstract provided.


Theoretical Study Of Ozone Forming Recombination Reaction And Anomalous Isotope Effect Associated With It, Alexander Teplukhin 2017 Marquette University

Theoretical Study Of Ozone Forming Recombination Reaction And Anomalous Isotope Effect Associated With It, Alexander Teplukhin

Dissertations (2009 -)

The ozone forming recombination reaction stands out among many chemical processes that take place in the atmosphere. This reaction is responsible for the reconstruction of ozone layer, which protects life on Earth from harmful ultra-violate radiation and is a source of so-called anomalous isotope effect in ozone. The reaction was intensively studied, but at a very basic level. There were only couple of papers where the recombination rate coefficient was computed and found to roughly agree with the experimental data. In this dissertation, the recombination process in ozone is approached using new and efficient method, which includes several modern techniques ...


Computational Modeling Of S-Thiolation Reaction: Toward Discovering The Enzymatic Mechanisms Of Endogenous Hno Formation, Elena Ivanova 2017 Marquette University

Computational Modeling Of S-Thiolation Reaction: Toward Discovering The Enzymatic Mechanisms Of Endogenous Hno Formation, Elena Ivanova

Dissertations (2009 -)

S-nitrosothiols (RSNOs) have long been proposed as potential sources of the elusive endogenous nitroxyl (HNO) via S-thiolation reaction with thiols. It is however not clear how S-thiolation can compete with the trans-S-nitrosation pathway commonly observed in vitro. Based on the insights into the highly unusual, antagonistic chemical nature of RSNO molecules, we hypothesize that, while difficult in vitro, S-thiolation could easily lend itself to enzymatic catalysis. To explore this possibility, we adopted a bottom-up computational approach that aims to identify possible catalytic mechanisms able to steer the RSNO + thiol reaction toward HNO production. Inspired by recent discovery of small bioactive ...


Regiospecific P-Bromination Of Activated Aromatic Systems – Greener Approach, Elnaz Jalali 2017 Western Kentucky University

Regiospecific P-Bromination Of Activated Aromatic Systems – Greener Approach, Elnaz Jalali

Masters Theses & Specialist Projects

The halogenated derivatives of heterocyclic compounds (haloarenes) are highly utilized in many fields of chemistry, including drug discovery, medicinal, and material chemistry. There are a variety of ways to functionalize an aromatic system and introduce halogen substituent into the ring. However, electrophilic aromatic substitution (EAS) has been the focus of growing attention, particularly for electronrich substrates.

Electrophilic aromatic bromination protocols are one of the most important electrophilic aromatic substitution reactions. However, preparation of bromoarenes classically recommends the use of highly oxidative agents along with utilizing various metal catalysts in a halogenated solvent. The corrosive and toxic nature of these reagents ...


A Ship-In-A-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified For Furfural Hydrogenation, Raghu V. Maligal-Ganesh, Chaoxian Xiao, Tian Wei Goh, Lin-Lin Wang, Jeffrey Gustafson, Yuchen Pei, Zhiyuan Qi, Duane D. Johnson, Shiran Zhang, Franklin Feng Tao, Wenyu Huang 2017 Iowa State University

A Ship-In-A-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified For Furfural Hydrogenation, Raghu V. Maligal-Ganesh, Chaoxian Xiao, Tian Wei Goh, Lin-Lin Wang, Jeffrey Gustafson, Yuchen Pei, Zhiyuan Qi, Duane D. Johnson, Shiran Zhang, Franklin Feng Tao, Wenyu Huang

Duane D. Johnson

Intermetallic compounds are garnering increasing attention as efficient catalysts for improved selectivity in chemical processes. Here, using a ship-in-a-bottle strategy, we synthesize single-phase platinum-based intermetallic nanoparticles (NPs) protected by a mesoporous silica (mSiO2) shell by heterogeneous reduction and nucleation of Sn, Pb, or Zn in mSiO2-encapsulated Pt NPs. For selective hydrogenation of furfural to furfuryl alcohol, a dramatic increase in activity and selectivity is observed when intermetallic NPs catalysts are used in comparison to Pt@mSiO2. Among the intermetallic NPs, PtSn@mSiO2 exhibits the best performance, requiring only one-tenth of the quantity of Pt used ...


Electrochemical And Modelling Studies On Simulated Spent Nuclear Fuel Corrosion Under Permanent Waste Disposal Conditions, Nazhen Liu 2017 The University of Western Ontario

Electrochemical And Modelling Studies On Simulated Spent Nuclear Fuel Corrosion Under Permanent Waste Disposal Conditions, Nazhen Liu

Electronic Thesis and Dissertation Repository

The safety assessment models for the deep geological disposal of spent nuclear fuel require a fundamental understanding of the corrosion of spent fuel in a failed waste container. The overall research goal of this project is to investigate the corrosion of simulated spent fuel under permanent disposal conditions, using both model simulations and experimental investigations. A model for fuel corrosion has been expanded to determine the relative importance of radiolytic hydrogen and hydrogen from corrosion of the steel vessel in suppressing fuel corrosion. It was shown that, for CANDU (CANada Deuterium Uranium) fuel with moderate in-reactor burnup, only micromolar concentrations ...


Catalysis In Real Time Using X-Ray Lasers, A. Nilsson, Jerry L. LaRue, H. Öberg, H. Ogasawara, M. Dell’Angela, M. Beye, H. Öström, J. Gladh, J. K. Nørskov, W. Wurth, F. Abild-Pedersen, L. G. M. Pettersson 2017 Stockholm University

Catalysis In Real Time Using X-Ray Lasers, A. Nilsson, Jerry L. Larue, H. Öberg, H. Ogasawara, M. Dell’Angela, M. Beye, H. Öström, J. Gladh, J. K. Nørskov, W. Wurth, F. Abild-Pedersen, L. G. M. Pettersson

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We describe how the unique temporal and spectral characteristics of X-ray free-electron lasers (XFEL) can be utilized to follow chemical transformations in heterogeneous catalysis in real time. We highlight the systematic study of CO oxidation on Ru(0001), which we initiate either using a femtosecond pulse from an optical laser or by activating only the oxygen atoms using a THz pulse. We find that CO is promoted into an entropy-controlled precursor state prior to desorbing when the surface is heated in the absence of oxygen, whereas in the presence of oxygen, CO desorbs directly into the gas phase. We monitor ...


Nitrate Radicals And Biogenic Volatile Organic Compounds: Oxidation, Mechanisms And Organic Aerosol, Nga Lee Ng, Steven S. Brown, Alexander T. Archibald, Elliot Atlas, Ronald C. Cohen, John N. Crowley, Douglas A. Day, Neil M. Donahue, Juliane L. Fry, Hendrik Fuchs, Robert J. Griffin, Marcelo I. Guzman, Hartmut Hermann, Alma Hodzic, Yoshiteru Iinuma, José L. Jimenez, Astrid Kiendler-Scharr, Ben H. Lee, Deborah J. Luecken, Jingqiu Mao, Robert McLaren, Anke Mutzel, Hans D. Osthoff, Bin Ouyang, Benedicte Picquet-Varrault, Ulrich Platt, Havala O. T. Pye, Yinon Rudich, Rebecca H. Schwantes, Manabu Shiraiwa, Jochen Stutz, Joel A. Thornton, Andreas Tilgner, Brent J. Williams, Rahul A. Zaveri 2017 Georgia Institute of Technology

Nitrate Radicals And Biogenic Volatile Organic Compounds: Oxidation, Mechanisms And Organic Aerosol, Nga Lee Ng, Steven S. Brown, Alexander T. Archibald, Elliot Atlas, Ronald C. Cohen, John N. Crowley, Douglas A. Day, Neil M. Donahue, Juliane L. Fry, Hendrik Fuchs, Robert J. Griffin, Marcelo I. Guzman, Hartmut Hermann, Alma Hodzic, Yoshiteru Iinuma, José L. Jimenez, Astrid Kiendler-Scharr, Ben H. Lee, Deborah J. Luecken, Jingqiu Mao, Robert Mclaren, Anke Mutzel, Hans D. Osthoff, Bin Ouyang, Benedicte Picquet-Varrault, Ulrich Platt, Havala O. T. Pye, Yinon Rudich, Rebecca H. Schwantes, Manabu Shiraiwa, Jochen Stutz, Joel A. Thornton, Andreas Tilgner, Brent J. Williams, Rahul A. Zaveri

Chemistry Faculty Publications

Oxidation of biogenic volatile organic compounds (BVOC) by the nitrate radical (NO3) represents one of the important interactions between anthropogenic emissions related to combustion and natural emissions from the biosphere. This interaction has been recognized for more than 3 decades, during which time a large body of research has emerged from laboratory, field, and modeling studies. NO3-BVOC reactions influence air quality, climate and visibility through regional and global budgets for reactive nitrogen (particularly organic nitrates), ozone, and organic aerosol. Despite its long history of research and the significance of this topic in atmospheric chemistry, a number of ...


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