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การสังเคราะห์แกรฟีนควอนตัมดอตฐานกรดฮิวมิกและการประยุกต์เป็นสารเคลือบเซนเซอร์ตรวจจับความเครียด, ปริตตา จูฑาภักติ

Chulalongkorn University Theses and Dissertations (Chula ETD)

แกรฟีนควอนตัมดอต (GQDs) ถูกสังเคราะห์จากกรดฮิวมิก (HA) ที่เป็นสารตั้งต้นด้วยการใช้หม้อทอดไฟฟ้าด้วยวิธีไฮโดรเทอร์มอล ซึ่งในงานวิจัยนี้มุ่งเน้นการศึกษาตัวแปรที่เกี่ยวข้องกับกระบวนการสังเคราะห์ GQDs ด้วยการเปลี่ยนแปลงอัตราส่วนของกรดฮิวมิกที่ใช้สังเคราะห์และศึกษาผลของตัวโดป จากผลการศึกษาพบว่าตัวโดปที่ใช้ในการะบวนการสังเคราะห์ GQDs ที่เหมาะสมคือ เอทิลีนไดเอมีน (EDA) และจากผลการทดลองแสดงให้เห็นว่า GQDs ที่ใช้ EDA มีความเข้มแสงฟลูออเรสเซนต์สูงสุดที่ 66 หน่วยที่ความยาวคลื่น 467 นาโนเมตร (ช่วงแสงเขียวอมฟ้า) เมื่ออัตราส่วนกรดฮิวมิกต่อเอทิลีนไดอะมีนเท่ากับ 10 : 0.5 (มิลลิกรัม : มิลลิลิตร) ขนาดเฉลี่ยของอนุภาคอยู่ที่ 6.68 นาโนเมตร ซึ่งถูกวิเคราะห์โดยกล้องจุลทรรศน์อิเล็กตรอนแบบส่องผ่าน และการวัดขนาดอนุภาค เทคนิคสเปกตรัมฟลูออเรสเซนซ์ และการดูดกลืนรังสี ตามลำดับ โครงสร้างกราฟิติกของ GQDs ถูกยืนยันด้วยสเปกโทรสโกปีรามาน ดังนั้นในงานวิจัยนี้จึงสนใจที่จะนำ GQDs ที่ใช้ EDA เป็นตัวโดปไปประยุกต์ใช้งานเป็นสารเคลือบเรืองแสงที่นำไปเคลือบลงบนยางซิลิโคนเพื่อนำไปประยุกต์ใช้เป็นสารเคลือบเซนเซอร์ตรวจจับความเครียด พบว่า ความเข้มของแสงฟลูออเรสเซนต์ของสารเคลือบเรืองแสง GQDs มีแนวโน้มลดลงเมื่อเวลาเวลาผ่านไป แต่สามารถหดกลับคืนใกล้เคียงสภาพเดิมเมื่อปล่อยการให้แรง และเมื่อเทียบค่าความเข้มของแสงฟลูออเรสเซนต์ของแต่ละอัตราส่วน พบว่า ที่อัตราส่วนกรดฮิวมิกต่อเอทิลีนไดอะมีนเท่ากับ 50 : 0.5 (มิลลิกรัม : มิลลิลิตร) มีค่าเข้มแสงของแสงฟลูออเรสเซนต์สูงที่สุด

Synthesis And Design Of Clpp Activators As Novel Antibiotics, Schyler Odum

Theses and Dissertations (ETD)

Purpose. Design and synthesize novel compounds to treat Staphylococcus aureus infections by targeting the dysregulation of the Casein Protease P, ClpP. Methods. Utilize established chemical methods to synthesize ureadepsipeptides, small-molecule ClpP activators, and ureadepsipeptide hybrids. Assess their effectiveness by using minimum inhibitory concentration assays and in vitro biochemical assays for ClpP activation. Explore their potential as antibiotics through mitochondrial toxicity tests, glucose/galactose assays, and biophysical measurements related to metabolism and clearance, including thermal shift and surface plasmon resonance assays. Results. Synthesized and tested 33 novel compounds, comprising a total of 80 synthetic steps. Conclusion. The three-part conclusion from the dissertation …

Automatic Identification And Visualization Of Reaction Mechanisms Contained Within Direct Dynamics Simulations, Trent Kobulnicky, Emmanuel Boafo, George L. Barnes

Faculty Publications – Chemistry

Direct dynamics simulations are employed in many areas of chemistry and biochemistry. When paired with an appropriate underlying ab initio, semiempirical, or DFT-based potential energy surface and proper sampling of initial conditions, direct dynamics simulations provide an atomic-level view of the reaction dynamics within the system of interest, yielding considerable fundamental insights. Moreover, when a sufficient number of simulations are conducted, they provide a wealth of information regarding the overall trends in reactivity. However, they also generate large data sets that often require significant manual interpretation through inspection or developing case-specific analysis techniques. Here, we present an analysis method …

Oriented Surface Immobilization Of Antibodies Using Enzyme-Mediated Site-Specific Biotinylation For Enhanced Antigen-Binding Capacity, Emily Beitello, Kwame Osei, Trent Kobulnicky, Faith Breausche, Jon A. Friesen, Jeremy D. Driskell

Faculty Publications – Chemistry

The effectiveness of surface-immobilized antibodies is often diminished by improper antibody orientation and limited stability, impeding the analytical performance of biosensors. Here, we report a novel enzyme-mediated strategy to biotinylate the Fc region of an anti-horseradish peroxidase (anti-HRP) antibody with site-specificity that enables oriented immobilization on a streptavidin-functionalized surface. Microbial transglutaminase (mTG) catalyzes the covalent coupling between the amine functional group on a biotin analogue (NH₂-PEG₄-biotin) and the side chain of a privileged glutamine residue (Q295) located on the heavy chain Fc region of IgG antibodies. For comparison, an anti-HRP antibody was biotinylated using an amine-reactive …

Synthesis Of Alkyl Substituted Carbatripyrrins And Their Application To The Preparation Of Carbaporphyrins And Oxacarbaporphyrins, Ian A. Mclauchlan, Bethany K.X. Overbey, Tyler J. Smolczyk, John J. Woods, Timothy D. Lash

Faculty Publications – Chemistry

Unsubstituted carbatripyrrins have previously been shown to be useful intermediates in the synthesis of benzocarbaporphyrins and related core-modified analogues. However, the absence of substituents often resulted in the formation of poorly soluble products. In this study, four examples alkyl substituted carbatripyrrins were constructed by base-catalyzed condensation of dihydrofulvenes with pyrrole aldehydes. Further reaction with a pyrrole dialdehyde in the presence of trifluoroacetic acid afforded a series of carbaporphyrins, while reactions with 2,5-furandicarboxaldehyde generated oxacarbaporphyrins. These results demonstrate that alkyl substituted carbatripyrrins are promising precursors to new carbaporphyrinoid structures.

Synthesis And Characterization Of Free Radical Scavenging Dendrimer Nanogels Via Cross-Linking Reaction-Enabled Flash Nanoprecipitation, Lin Qi, Da Huang, Huari Kou, Anna Chernatynskaya, Nuran Ercal, Hu Yang

Chemistry Faculty Research & Creative Works

This work reports the development and evaluation of dendrimer-based nanogels based on Poly amidoamine (PAMAM) dendrimer generation 5, engineered to act as a carrier with reactive oxygen species (ROS)-scavenging capabilities. We developed a cross-linking reaction-enabled flash nanoprecipitation method in which the cross-linking reaction occurs during the flash nanoprecipitation process to form a cross-linked nanostructure. Using this approach, an N-hydroxy succinimide (NHS)-functionalized ROS-responsive thioketal cross-linker (TK-NHS) was synthesized and utilized to cross-link DAB-core PAMAM dendrimer G5, resulting in the formation of G5-TK nanogels. The resulting nanogels were characterized using dynamic light scattering and transmission electron microscopy, and their cytocompatibility, irritancy, cellular …

Scalable Fabrication Of High-Payload Dendrimer-Based Nanoparticles For Targeted Atherosclerosis Therapy, Huari Kou, Lin Qi, Da Huang, Jiandong Wu, Honglan Shi, Hu Yang

Chemistry Faculty Research & Creative Works

Nanoparticle-based therapeutics hold promise for the treatment of atherosclerosis, but challenges such as low drug-loading capacity and a lack of scalable, controllable production hinder their clinical translation. Flash nanoprecipitation, a continuous synthesis method, offers a potential solution for scalable and reproducible nanoparticle production. In this study, we employed a custom-designed multi-inlet vortex mixer to perform cross-linking reaction-enabled flash nanoprecipitation, facilitating controlled and scalable synthesis of cross-linked Poly amidoamine (PAMAM) dendrimer nanoparticles. Notably, this approach allows simultaneous nanoparticle cross-linking and drug loading in a single step. The mannose moiety enabled specific targeting of macrophages via mannose receptors, enhancing the localization of …

The Road Less Traveled: A Pathway Leading To Research At A Primarily Undergraduate Institution, Timothy D. Lash

Faculty Publications – Chemistry

Scholarly activities in primarily undergraduate institutions involve very different challenges from those in major research universities. In this essay, the author discusses how he initiated a research program involving undergraduates at Illinois State University following a number of missteps and false starts. Although undergraduate researchers have much to learn, and the levels of commitment vary considerably, they can nevertheless often make important contributions.

Free Energy Approaches To Understanding The Mechanism Of Membrane-Active Peptides, Hannah R. Scott

Graduate Theses, Dissertations, and Problem Reports (ETD)

Cancer is a leading cause of death in the world today. Current methods of treatment fail to distinguish the difference between cancer cells and cells of healthy tissue, leading to off-target effects, often with terminal outcomes. A potential solution to this challenge is to target the cancer cells’ microenvironment. One universal characteristic across all cancer cells is the acidic extracellular environment. The pH-Low Insertion Peptide (pHLIP) is a membrane-active peptide with acid-sensitive function, undergoing folding and insertion into a transmembrane alpha-helix. pHLIP is a promising candidate to be used to deliver anti-cancer agents exclusively to cancer cells. Although the mechanism …

Geochemical Assessment Of Sediment Flux In A Sediment Core From A Tidal Flat In A Tropical Estuary, Olumide Ajulo

Master's Theses or Doctor of Nursing Practice

Sediment flux in estuaries is influenced by both natural processes and anthropogenic activities. Understanding the historical and current trends in sediment flux inputs and geochemical composition are essential for evaluating the estuary’s response to natural and human-induced changes and for developing effective environmental management strategies. The tropical Wouri Estuary in Cameroon receives water and sediment inputs from three main rivers draining urban, industrial, and agricultural areas, as well as different rock terrains. The complex inputs into the estuary can significantly affect sediment flux, consequently impacting the ecosystem. Thereby making an understanding of the temporal variations in sediment inputs in the …

The Relationship Between Pillar[5]Arene And Pillar[6]Arene In The Synthetic Route To A Water-Soluble Pillar[6]Arene: A Case Of Kinetic And Thermodynamic Products Or Two Distinct, Competing Reactions, Helice A. Gillis

Open Access Dissertations

Pillar[n]arenes, discovered in 2008, have already made their mark as a formidable addition to the field of supramolecular chemistry, largely due to their host-guest chemistry. While the synthesis of pillar[5]arene is well established, the synthesis of pillar[6]arene, with its larger core, has not been so straightforward and mainly accomplished through the use of bulky solvents. Here we present an optimized method for a reproducible, acid-catalyzed synthesis for a brominated pillar[6]arene, starting with a brominated monomer and using chloroform as the templating solvent. Our studies have demonstrated the ratio of brominated pillar[6]arene to brominated pillar[5]arene increases with both decreasing concentration of …

Development And Characterization Of Polysaccharide-Based Controlled Drug Delivery Platforms, Amanda Pepler

Open Access Dissertations

Drug delivery research focuses on overcoming challenges in patient treatment. Most therapeutics are delivered systemically through oral or intravenous routes. However, these administration methods are often inefficient due to therapeutic hydrophobicity, poor bioavailability, and liver metabolic clearance, necessitating frequent dosing. When treatment plans require frequent dosing, patients experience significant fluctuations in therapeutic concentration in the bloodstream, which can increase adverse side effects. These factors contribute to low patient compliance. Therefore, the core focus of drug delivery research is to develop new administration routes for therapeutics. Drug delivery systems (DDS) that can target therapeutics to a localized region offer advantages over …

Probing Biomolecular Structure And Dynamics Via Infrared Action Spectroscopy, Madeline Schultz

Open Access Dissertations

Biomolecular structure is supported by a network of inter- and intramolecular interactions, which can be inherently complex in the condensed phase. Isolating biomolecules from the condensed phase to vacuum, via electrospray ionization (ESI), can afford precise control over experimental conditions, yielding additional structural insight. However, the loss of solvation inherent to the ESI process can drive structural rearrangement, particularly at charge sites.

Microsolvation reagents can be used to partially mimic the solvation of charged moieties in solution as they are brought into the gas phase through complexation. This serves two primary functions: 1) reducing propensity for structural rearrangement of systems …

Characterization Of Methodological Variability In Compound Specific Isotope Analysis Of Amino Acids (Csia-Aa), Audreyana Brown-Nash

Open Access Dissertations

The use of isotopes in the natural sciences stems from the principle that chemical reactions predictably alter the isotopic composition of a given sample. Recent advances in compound specific isotope analysis of amino acids (CSIA-AA) have paved the way for studies of increasingly complex ecological relationships, including the identification and characterization of organismal physiology, consumer-resource linkages, biogeochemical cycling, and movement ecology. The analytical power of CSIA-AA has caused an exponential increase in the number of application-based studies since its inception in the 1990s. With the technique constantly evolving to accommodate new research goals, it is important to understand how variation …

Investigating The Photophysical Dynamics Of Anthracene And Acridine Derivatives Using Time-Resolved Spectroscopy, Sophia Tiano

Open Access Dissertations

Anthracenes and acridines are among the simplest visible light absorbing heterocyclic and polycyclic aromatic hydrocarbons and as such are extensively used in a variety of applications including photosensitizers and fluorescent sensors. Although the photophysics of some derivatives have been studied in the past, there is still a lot of unknown fundamental information that is vital in order to optimize these molecules for particular applications. Transient absorption spectroscopy was used to study the photophysics of the 9-substituted methyl, hydroxymethyl and formyl derivatives of acridine and anthracene. The growth and decay of the triplet-triplet absorption peak were quantified for each dye in …

Valorizing Municipal Solid Waste For Sustainable Aviation Fuel And Polyhydroxyalkanoate Bioplastics: Pyrolysis And Microbial Pathways, Emon Das

Theses and Dissertations--Biosystems and Agricultural Engineering

The escalating global burden of municipal solid waste (MSW), projected to reach 3.88 billion tons annually by 2050, calls for innovative valorization strategies to mitigate environmental impacts and promote a circular bioeconomy. This thesis investigates the conversion of MSW into two high-value products: sustainable aviation fuel (SAF) and polyhydroxyalkanoate (PHA) bioplastics. Chapter one presents comprehensive physicochemical characterization and pyrolysis-GC/MS analysis of MSW feedstocks. The physicochemical results reveal that densification enhances handling and storage properties, while pyrolysis-GC/MS analysis indicates that plastic-rich MSW streams produce bio-oils with favorable hydrocarbon profiles suitable for SAF production, potentially contributing to decarbonization efforts in the aviation …

The Chemical Nature Of Colors, Bryant Corbin, Bryant Corbin

Longwood Senior Thesis Proposal

No abstract provided.

The Development Of A One Pot, Two Reaction Synthetic Preparation Of 1,2,4-Oxadiazole, And Synthesis Of Ataluren, A Novel Drug In The Fight Against Duchenne Muscular Dystrophy. Efforts Towards The Synthesis Of A Potential Protease Inhibitor Against The Main Protease (3clpro) Of Covid-19, Austin J. Carter

Theses and Dissertations

1,2,4-Oxadiazoles are five-membered heterocyclic structures first synthesized by Tiemann and Krüger in 1884. Recent discoveries suggest an array of useful biological properties.In preparation of 1,2,4-oxadiazoles, the most prevalent precursors are amidoximes, which can be created via the reaction of nitriles with hydroxylamine hydrochloride and a base. The amidoximes are reacted with an activated carboxylic acid to yield an acylated intermediate. This intermediate can be exposed to a base to cyclize into the 1,2,4-oxadiazole. This thesis describes the efforts in combining these three steps into a unified one-pot synthesis.

Currently, there are a significant number of commercially available FDA approved and …

Site-Specific Modification Of Antibodies Utilizing Microbial Transglutaminase For Improved Immunoassay Performance, Emily Beitello

Theses and Dissertations

Immobilization strategies used for fixing antibodies to solid phase surfaces significantly contribute to the antigen capture capacity and influences the performance and sensitivity of immunoassays. Traditional methodologies result in the random orientation and/or the weak attachment of immobilized antibodies. Different formats of immunoassays scope in applicability to many fields of research and everyday use. Improving the efficiency of immobilizing antibodies in immunoassays is a beneficial endeavor to increase assay sensitivity. Here, we investigated the use of enzyme-mediated conjugation of antibodies to facilitate a highly oriented immobilization. Microbial transglutaminase (mTG) catalyzes the covalent bond formation between a plethora of primary amine …

Generational Exposures To Cerium Oxide Nanoparticles And Perfluorooctanesulfonic Acid Affect The Performance Of Daughter Plants, Preston Clubb

Graduate Theses/Dissertations

The effects of parental stress on the performance of next generation exposed to another contaminant were investigated. Wheat was exposed to cerium oxide nanoparticles (CeO2-NPs) in first and second generations and exposed to perfluorooctanesulfonic acid (PFOS) in the third generation. Phenotypic or metabolic responses were assessed at 21-day (short-term exposure) or 90-day (long-term exposure) exposure periods. Biomass production, chlorophyll content, enzyme activity, and membrane damage were measured at short-term exposure, while elemental and PFOS concentrations, and grain metabolites were analyzed in long-term exposure. Results showed that continued exposures to CeO2-NPs and PFOS enhanced chlorophyll content but reduced concentrations of important …

Open Path Spectroscopic Detection Of The Hydroxyl Radical: A Comparison Between Broadband Cavity-Enhanced Absorption Spectroscopy (Bbceas) And Bbceas Coupled With A Fabry-Pérot Interferometer (Bbceas-Fp), Callum Flowerday, Ryan Thalman, Matthew C. Asplund, Samuel A. Badstubner, Adam K. Cook, Philip Lundrigan, Jaron C. Hansen

ScholarsArchive Data

Data collected by the BBCEAS and BBCEAS-FP instruments described in the paper "Open Path Spectroscopic Detection of the Hydroxyl Radical: A Comparison Between Broadband Cavity-Enhanced Absorption Spectroscopy (BBCEAS) and BBCEAS coupled with a Fabry-Pérot Interferometer (BBCEAS-FP)"

The Effect Of Polyethylene Glycol Surface Density Of Dense Brush Gold Nanoparticles On Insulin Fibrillation, Ethan Patrick Grier

Graduate Theses/Dissertations

The development of various neurodegenerative diseases such as Parkinson’s disease and Alzheimer’s disease has been linked to the fibrillation of various proteins within the brain. Parkinson’s disease is specifically linked to the fibrillation of α-Synuclein. During the fibrillation process, the proteins take the form of oligomers, and exposure to these oligomers has been linked to various cytotoxic and neurotoxic effects. Once the fibrillation process is complete, the fibrils made have been shown to be much less toxic than the oligomer stage. This fibrillation process is thermodynamically favorable and is largely irreversible, so one course of action for treatment of these …

Removal Of Antibiotics Under Visible Light By Using C,N-Tio2 Incorporated Into Magnetite Mesoporous Silica Composites, Dwita Widyawati

Chulalongkorn University Theses and Dissertations (Chula ETD)

Water contamination, particularly from antibiotics such as ciprofloxacin, is a significant environmental challenge necessitating the development of new remediation solutions. A promising technique for eliminating CIP from the environment is photocatalysis. The synthesis of C,N-doped TiO2 embedded within magnetite mesoporous silica (MSI) composites is prepared to serve as a promising semiconductor catalyst for photodegradation under visible illumination. Tetrabutyl titanate (TBOT), glucose, and urea are used as precursors in the sol-gel synthesis process, which controls elemental ratios to produce a unique mesoporous composite material intended to improve antibiotic photodegradation in the presence of visible light. Comparisons showed significant differences between capped …

Gel Based Sensing Platforms For Ammonia Detection, Patita Salee

Chulalongkorn University Theses and Dissertations (Chula ETD)

This research focuses on the development of two biopolymer-based colorimetric platforms for ammonia detection in environmental water and gaseous samples. To detect ammonia in water samples, an agarose hydrogel membrane containing salicylate, hypochlorite, and sodium nitroprusside was incorporated into a flow analysis system to perform the Berthelot reaction within the gel. Ammonium in the sample was converted to monochloramine in an alkaline reagent stream, and its subsequent interaction with the sensing membrane yielded an indosalicylate blue chromophore, causing the gel to change from pale yellow to green–blue as the ammonia concentration increased. Under the optimal operating conditions, the method provided …

Alpha-Synuclein Interaction With Gedunin, Tony Matundura Nyabayo

Graduate Theses/Dissertations

Parkinson’s disease (PD) and other Proteinopathies develop when α-synuclein misfolds and aggregates into toxic amyloids. While existing treatments for PD are primarily focused on managing its symptoms, a viable solution for slowing down the progress of Parkinson’s disease involves targeting the toxic α-synuclein amyloids. Gedunin, a natural inhibitor of heat shock protein 90, has been extensively used to treat malaria. Also, recent research investigations have shed light on its potential beyond malaria therapy, indicating that Gedunin may offer a possible solution for treating a variety of neurodegenerative diseases. Using plate-based assays, we examined how Gedunin influences α-synuclein fibrillation and its …

Lc-Ms Discriminates Between Effects Of Sulfur Nanoparticles Vs Molybdenum Disulfide Nanoparticles On Lettuce (Lactuca Sativa), Mary Fakunle

Graduate Theses/Dissertations

Nanotechnology is gaining attention in agriculture, majorly due to their potential benefits in farming practices. Sulfur and molybdenum disulfide nanoparticles are reported to enhance plant growth, protection, and nutrient delivery. However, there is a need to understand how nano-fertilizers affect the metabolites and nutritional benefits of plants. Here, lettuce was cultivated under greenhouse in one of three treatments: control, 50 ppm S NPs, and 20 ppm MoS2 NPs. A method was developed on Liquid Chromatography – Mass Spectrometry (LC-MS) instrument to quantify the concentration of amino acids and antioxidants in the harvested lettuce plants. Inductively Coupled Plasma – Mass Spectrometry …

Development Of Cyan And Blue Thermostable Fluorescent Proteins: Characterization And Structural Analysis, Acacia J. Jurkowski

Graduate Theses/Dissertations

Fluorescent proteins are commonly used as cell markers in living organisms. Modifications by mutation can be used to improve the qualities of these proteins including fluorescence, thermostability, pH stability, and chemical stability. The goal of this project is to use mutagenesis to improve the fluorescence of thermostable cyan and blue proteins derived from the thermal green protein (TGP). The first cyan protein developed by the DeVore lab (CTP 0.0) shifted the fluorescence to cyan but decreased the quantum yield (Φ_F) to 0.056. Further mutations were incorporated to increase the quantum yield through incorporating hydrogen bonding interactions to the …

Development Of Ligands And Metal Complexes With Weakly Coordinating Apical Elements And Their Application To Nitrene Insertion And Addition To C‒H And C=C Bonds, Meenakshi Sharma

Doctoral Dissertations

"We present a family of triangular coinage metal M₃Cl₃ complexes [M = Cu (I), Ag (I)] supported by antimony [Sb (III)], and bismuth [Bi (III)]-centered highly basic tetramethyl-guanidinyl [TMG₃trphen-E] (E = Sb, Bi) ligand frameworks with their applications as catalysts toward the construction of C‒N bond through aziridination and amination reaction methodologies.

The [(TMG₃trphen-Sb)Cu₃(µ-Cl)₃] catalyst gives better yields of aziridines with styrenes than [(TMG3trphen-Bi)Cu₃(µ-Cl)₃] with PhINTs as a nitrene source. However, the catalytic reactivity of both catalysts is enhanced by an electrophilic nitrene, PhINTces for …

Evaluating The Chemical Reactivity Of Wildfire-Derived Dissolved Organic Molecules: Glutathione Binding Through Kendrick Mass Defect Analysis, Hannah M. Hamontree, Patrick G. Hatcher

Chemistry & Biochemistry Faculty Publications

The emerging risks to organisms of pyrogenic-derived dissolved organic matter (PyDOM) from forest fires are of concern due to its toxic and mutagenic potential (e.g., pro-oxidative responses in fauna through the depletion of glutathione, a nitrogen- and sulfur-containing tripeptide found in cells). This study simulates this phenomenon in a laboratory setting by identifying bonding between reduced l-glutathione and organic molecules in leachates from environmentally weathered biomass samples (charred and uncharred) using Kendrick Mass Defect (KMD) analysis from formula lists obtained from negative-mode electrospray ionization-Fourier transform-ion cyclotron resonance-mass spectrometry ((-)ESI-FT-ICR-MS). These formula lists reveal a 10-fold increase in nitrogen- and sulfur-containing …

The Importance Of Atomic Charges For Predicting Site-Selective Ir-, Ru-, And Rh-Catalyzed C-H Borylations, Shannon M. Stephens, Kyle M. Lambert

Chemistry & Biochemistry Faculty Publications

A supervised machine learning model has been developed that allows for the prediction of site selectivity in late-stage C-H borylations. Model development was accomplished using literature data for the site-selective (≥95%) C-H borylation of 189 unique arene, heteroarene, and aliphatic substrates that feature a total of 971 possible sp² or sp³ C-H borylation sites. The reported experimental data was supplemented with additional chemoinformatic descriptors, computed atomic charges at the C-H borylation sites, and data from parameterization of catalytically active tris-boryl complexes resulting from the combination of seven different Ir-, Ru-, and Rh-based precatalysts with eight different ligands. Of the over …