Chemistry Commons^™

Forensic Analysis Of Temporary Tattoo Markers And Inks, Daniel J. G. Chasse Jr

Student Theses

As tattoos rise in popularity, some marker manufacturers have created temporary tattoo markers so that children and adults can experience tattoos without the permanence of a regular tattoo. These new products are marketed explicitly as ‘temporary tattoo markers’ and intended for direct application to the skin. This research aims to scientifically evaluate the inks from these temporary tattoo markers to elucidate their physical and chemical properties using wet chemistry, visual examination, ultraviolet-visible spectroscopy (UV/Vis), Fourier-transform infrared spectroscopy (FT-IR), attenuated total reflectance infrared spectroscopy (ATR-IR), thin layer chromatography (TLC), and diffuse reflectance infrared spectroscopy (DRIFTS) to analyze temporary tattoo markers and …

Mediating Energy And Charge Transfer Dynamics Of Lead Halide Perovskite Nanocrystals Via Surface Chemical Approaches, Aaron S. Malinoski

Dissertations, Theses, and Capstone Projects

Energy and charge transfer are the fundamental mechanisms by which semiconductor nanocrystals interact with their external environment and underpin all light-conversion related applications. Lead halide perovskite nanocrystals (PNCs) are a relatively new class of semiconductor nanocrystals that possess a unique and dynamic surface chemical environment. Investigations into the influence of these surface chemical conditions on the electronic coupling between surface-bound molecular acceptors and the perovskite nanocrystals, and how the surface chemistry can be manipulated, in turn controlling the charge and energy transfer mechanisms, is the focus of this dissertation. Through ligand-shell engineering using commercially available, inexpensive small molecules, the surface …

Research Instrumentation Center (Ric), Ryan Hilger, Purdue University Office Of Research

University Research Core Facility Boilerplate Descriptions

No abstract provided.

Cyanine Dyes As Next-Generation Fluorophores: Applications In Cell Sorting And Fingerprinting Technologies, Super-Multiplexed Spectroscopy, Biomedical Imaging, And Beyond, Lucas Allen Davis

Undergraduate Honors Thesis Collection

As biochemical, pharmaceutical, and medical sciences advance, the demand for technologies capable of probing multiple cellular targets simultaneously continues to increase. Super-multiplexed spectroscopic techniques offer a pathway toward comprehensive cellular fingerprinting by overcoming the spectral limitations of conventional fluorescence labeling. By circumventing the traditional “color barrier,” cyanine-based Raman tags enable the simultaneous discrimination of numerous cellular morphologies, allowing spectroscopy and imaging to be integrated for high-dimensional cellular analysis. Technologies developed in Goda Lab—including high-throughput flow cytometry, virtual freezing fluorescence imaging (VIFFI), Fourier-transform coherent anti-Stokes Raman spectroscopy (FT-CARS), and MERdot nanoparticles—address longstanding trade-offs between throughput, resolution, sensitivity, and multiplexing capacity. Central …

Novel Chiral Interstellar Molecules: Quantum Anharmonic Ir And Vcd Predictions, Meredith Paik

Dissertations, Master's Theses and Master's Reports

The 2016 discovery of the chiral molecule propylene oxide (C₃H₆O) in the interstellar medium (ISM) has opened new avenues into explaining the origin of biomolecular homochirality on Earth. Thus, studies of chiral molecules in the ISM may be able to reveal more about the mechanism behind homochirality. However, while the search for chiral molecules in space has become an active field of study, astrochemical researchers have yet to detect other chiral molecules in the ISM. For this purpose, numerous characteristics for detectability have been outlined that may facilitate the discovery of other interstellar chiral molecules. With …

A Study On The Great Comet Of 2024: C/2023 A3 (Tsuchinshan–Atlas) Via Radio Interferometry, Jesse Bier, Nathan X. Roth

Undergraduate Research Symposium

Our solar system is approximately 4.5 billion years old. Comets are remnants of its formation, serving as time capsules to give us an understanding of its natal heritage. Revealing our own solar system’s history allows us to gain insights into other young stellar systems and the potential for life elsewhere. C/2023 A3 (Tsuchinshan–ATLAS) was a comet from the Oort cloud on its first and possibly only journey to the inner solar system. The comet grew in brightness until it was brighter than Venus on October 9^th, 2024, making it temporarily brighter than Venus and one of the brightest …

Time-Resolved Ultrafast Infrared Spectroscopic Interrogation Of Intramolecular Reaction Coordinates, Valerie Winkler

Arts & Sciences Graduate Student Theses and Dissertations

Light-induced chemical transformations are practical across many chemical and biological systems. From intramolecular hydrogen-bonding coordinates to reactions which alter the carbon framework of a molecule, the application of light can induce conformational changes that can subsequently be harnessed for a variety of tasks. However, molecular-level mechanistic insight about photo-induced chemical reactions remains difficult to acquire using current methodologies. In this dissertation, several intramolecular reactions are investigated and characterized, ranging from ground- and excited-state intramolecular proton transfers to the photochemical synthesis of a complex organic cyclization structure. The reaction coordinates are directly interrogated by utilizing ultrafast infrared spectroscopic techniques, such as …

Spectroscopic Studies Of Metal Containing Molecules Under Jet-Cooled Conditions Using Laster-Induced Fluoresence (Lif) And Dispersed Fluorescence (Df) Techniques., Md Touhidul Islam

Electronic Theses and Dissertations

This dissertation examines the jet-cooled spectroscopy of the calcium propoxide radical (CaOC₃H₇) to understand how increasing molecular complexity reshapes symmetry, electronic degeneracy, and vibronic coupling. Moving from Ca–OCH₃ to Ca–OC₃H₇ lowers symmetry (C₃v → Cs → C₁) and exposes effects such as spin–orbit splitting and both Jahn–Teller and pseudo–Jahn–Teller distortions. These features remodel the excited-state potential surfaces and are directly observable with laser-induced fluorescence (LIF) and dispersed fluorescence (DF). A central goal is to evaluate whether CaOC₃H₇ supports the near-diagonal vibronic branching needed for efficient optical cycling, while also highlighting implications for catalysis and astrochemistry, where precise spectral fingerprints guide …

The Relation Between Transport Properties And Solvation Structure For Electrolytes., Emanuel Naumann, Lalita Rai, Xingyi Lyu, Huong Nguyen, Tao Li

Honors Capstones

With continued progress in portable technology, energy storage has become an important factor to improve upon as batteries are found in a variety of everyday devices. Lithium-ion batteries are particularly common, although current technology features shortcomings in thermal stability, efficiency, and cost. Such shortcomings are related to current electrolytes in such technologies. The following experiment aims, for noteworthy alternative electrolytes, to analyze both macroscopic measurements related to transport properties and spectroscopy measurements that give insight into samples’ solvation structures. Such data are then used to identify the most promising electrolytes of the ones tested. Solutes tested include the promising imide-based …

Signal And Noise Analysis In An Undergraduate Instrumental Analysis Laboratory, Ken Overway

Chemistry Faculty Scholarship

Understanding the difference between signal and noise in a measurement is fundamental to analytical chemists. The typical instruments found in an undergraduate chemistry department can be used to teach this concept, as well as signal averaging, by giving students hands-on experience with measurements and data processing. This work presents an undergraduate laboratory module (homework and experiment) that provides specific instructions for using gas chromatographs, fluorometers, a nuclear magnetic resonance spectrometer, an atomic absorption spectrophotometer, and an infrared spectrometer to collect replicate measurements and a framework for calculating the noise level, baseline, signal level, signal-to-noise ratio (SNR), and the signal thresholds …

Modified 2-Quinolinones For Photocatalysis: The Fluorescence Quantum Yield (Φf) Of Novel 2-Quinolinone Derivatives, Reggina Moreno Trevino, Graham Griffin

DePaul Discoveries

The photophysical properties of novel 2-quinolinone derivatives were examined to evaluate their potential as photocatalysts using fluorescence and UV-Vis absorbance spectroscopy. The fluorescence quantum yields were determined via the relative comparative method, using target absorbance values at a specific wavelength to prepare solutions and comparing these measurements to the reference molecule carbostyril-124. Molar absorptivity values were also calculated to assess the light absorption properties for each compound. Among the derivatives, PAV-3 presented with the highest molar absorptivity and fluorescence quantum yield values (ε= 15297.3 M-1 cm-1, ΦF= 17.1%), while PAV-5 showed the lowest (ε= 4796.2 M-1 cm-1, ΦF= 2.3%). The …

Development And Photophysical Characterization Of Bioinspired Materials, Qaisar Maqbool

USF Tampa Graduate Theses and Dissertations

Porphyrins are versatile aromatic macrocycles with unique photophysical properties that make them attractive for applications in light harvesting, photocatalysis, and sustainable energy conversion. Incorporating porphyrins into metal-organic frameworks (MOFs) offers a unique opportunity to modulate their photophysical behavior through spatial confinement and host–guest interactions. This thesis explores how structural modifications influence porphyrin excited-state behavior through a multi-stage investigation. The work begins by comparing the photophysical properties of two cationic porphyrins: tetra(N-methylpyridyl) porphyrin(TMPyP) and tetra(4-N,N,N-trimethylanilinium) porphyrin(4TANP). While TMPyP exhibits significant singlet–charge transfer (S₁–CT) state mixing due to charge delocalization onto peripheral pyridinium groups, 4TANP lacks comparable behavior. The localized nature of …

Expanding The Toolbox For Supramolecular Chemistry: Probing Host–Guest Interactions And Binding With In Situ Ftir Spectroscopy, Shiva Moaven, Douglas A. Vander Griend, Darren W. Johnson, Michael D. Pluth

University Faculty Publications and Creative Works

Association constant (Ka) measurements provide fundamental information on host–guest interactions in supramolecular chemistry and other areas of science. Here we report the use of in situ FTIR spectroscopy to measure the Ka values across three classes of host–guest complexes that involve hydrogen bonding and halogen bonding. This approach can be performed with minimal sample preparation, does not require deuterated solvents, can measure association based on changes in host or guest vibrations, and benefits from a much shorter timescale than NMR spectroscopy. Due to its fast timescale, FTIR spectroscopy also provides details on host/guest conformational changes, such as the presence of …

Chemistry Education At The University Of Southern Mississippi Through Computation And Active Learning Methods, Sadie Pitre

Honors Theses

Education is one of the pillars of society. It evolves alongside scientific progress, shaping how students learn and engage with complex topics. The incorporation of new educational standards at The University of Southern Mississippi (USM) was implemented in two parts: through computational chemistry laboratory exercises for teaching laboratories and through the synthesis of organic molecules for research projects in an upper-level spectroscopy class. The goal of these projects is to improve learning of abstract and/or complex topics beyond the teaching methods traditionally utilized in the undergraduate laboratory and in the classroom.

Computational chemistry, which uses theoretical calculations to model molecular …

A Spectroscopic Survey Of Atmospheres Of Super-Earths, Luke Brust

Honors Theses

Recent research has made it possible to use spectroscopy to analyze the composition of the atmospheres of exoplanets, planets that orbit other stars. Most projects thus far have focused on the atmospheres of gas giants, as it is less challenging to observe them with available equipment. This project studies the atmospheres of four Super- Earths, planets that have a mass greater than the Earth but smaller than Neptune. This is accomplished by processing the raw spectroscopic data from the Hubble Space Telescope and modeling the atmosphere using the program 𝝉-Rex3. This survey found clear results from two of the selected …

Effects Of A-Site Cation Structure And B-Site Metal On Optical And Electronic Properties Of 2d Ruddlesden-Popper Phase Tin-Based Hybrid Perovskites, Henry Pruett

Theses and Dissertations--Chemistry

Organic metal halide perovskites (HPs) are attractive materials for a variety of electronic applications due to their low cost, tunable band gaps, excellent charge transport properties, and high photoluminescence efficiency. As such, HPs are being investigated for use in solar cells, photodetectors, X-ray detectors, light emitting diodes, field effect transistors, lasers, resistive random-access memory, etc. Currently the most popular metal used in HPs is lead, but the use of lead comes with the potential for heavy metal exposure. Tin-based perovskites offer a less hazardous alternative, but their optoelectronic properties lag behind those of lead and less work has been done …

Unraveling Visible Spectra Of S-Type Stars: The F3Δ–A3Δ (Α System) And E3Π–A3Δ (Β System) Band Systems Of Zro, Manish Bhusal, Peter Bernath, Jacques Liévin

Chemistry & Biochemistry Faculty Publications

ZrO has many low-lying states, and its spectra are essential for the characterization of S-type stars. A high-resolution emission spectrum recorded with a Fourier transform spectrometer at the National Solar Observatory is used for the analysis. The 0–0 and 1–0 bands of the f³Δ-a³Δ system (α system) and the 0–0 band of the e³Π-a³Δ system (β system) have been rotationally analyzed using the modern spectral fitting program PGOPHER. New ab initio calculations of transition dipole moments have been performed to determine the band strengths. These band strengths are used to produce line lists that are suitable for the …

Development Of Dual-Scan Nuclear Magnetic Resonance (Nmr) Pulse Programs For Spin-Lattice Relaxation Measurements, Zachary Mayes

Doctoral Dissertations

This research develops and refines the Split Inversion Pulse and Recovery (SIP R) methodology for spin-lattice relaxation (T₁) measurements in NMR spectroscopy. SIP R introduces a two-scan difference technique using a split inversion pulse sequence, where the 180° pulse is split into two 90° pulses phase-shifted with respect to each other. This approach simplifies data fitting, requiring only two parameters to extract T₁ values, compared to the traditional inversion-recovery method, which needs three. The SIP-R-DS and SIP-R-S adaptations extend this framework by incorporating selective NMR resonance excitations, enhancing its applicability to cross-polarization experiments and enabling unobstructed NOE measurements. These adaptations …

Turning Trash Into Treasure: Using Old Optical Spectrometers As Learning Tools In Instrumental Analysis, Ken Overway

Chemistry Faculty Scholarship

Chemical instrumentation is complex and expensive. When an instrument becomes nonfunctional, its pedagogical value remains despite its inability to make measurements. This work presents a laboratory experiment which gives new purpose to old optical spectrometers while building knowledge and confidence of students in their understanding of chemical instrumentation. Students are given a guided tour of spectroscopic instruments, starting from the simplest, and are asked to identify components and draw the optical path of each instrument. Allowing students to look inside of decommissioned instruments gives students a chance to see the differences and similarities of optical spectrometers while reinforcing the form …

Optimization Of Xrf Experimental Protocol For Bruker Picofox, Tyler Ashcraft

Undergraduate Honors Theses

The research performed was to improve the precision and accuracy of sample measurements made with the Bruker Picofox X-ray fluorescence spectrometer. The initial method of sample preparation using a 10 μL drop spotted onto an acrylic plate and then drying in an oven at 80˚C produced inconsistent results even when processing replicates or the same sample multiples times. Multiple experiments were conducted to determine the effects of different sample preparation conditions on the resulting accuracy. The conditions tested were drop size, plate composition, and drying temperature. For each experiment an internal standard (gallium) was used at concentrations similar to that …

Development Of A High-Resolution Mid-Infrared Spectroscopy Apparatus For The Study Of Methane And Other Astrochemical Molecules., S M Shah Riyadh

Electronic Theses and Dissertations

This research documents steps towards building a novel spectroscopic technique, namely, cavity-enhanced double-resonance (CEDR) spectroscopy, for investigating methane (CH₄) and other molecules with significance in astrochemistry. These efforts focus on tackling the complexities of their ro-vibrational energy levels and the inefficiencies in analyzing vibrational spectra, particularly for molecules with high symmetry and strong intramolecular interactions. In the CEDR spectroscopy, the first photon, generated by a continuous-wave optical parametric oscillator (CW-OPO) locked to a Doppler-free saturation absorption line, excites the molecule from its ground level to a selected excited ro-vibrational (rotational-vibrational) level, e.g., that of the asymmetric CH-stretch mode. …

Cpm-8 Europa Unveiled: A Multi-Wavelength Analysis, Trinity A. Ward, Michelle Deady

SC Upstate Research Symposium

This study is an analysis of the compositional structure of Jupiter’s icy moon, Europa, by utilizing multi-wavelength spectroscopy. The objective of this study is to enhance our understanding of Europa’s compositional and potential biological characteristics.

Spectral data was obtained from various space missions and instruments. We are looking at imaging and spectroscopy-focused instruments RALPH, LORRI, LEISA, ALICE, and MVIC which were all part of the New Horizons spacecraft that launched in 2006. The data collected was from the Jupiter fly-by in February-March 2007.

This project sets the tone for the year with the upcoming Europa Clipper mission by NASA, set …

Spectroscopy Of Atmospheres, Randika Dodangodage

Physics Theses & Dissertations

Spectroscopic methods are used to study planetary and stellar atmospheres. The information obtained from spectroscopic studies provides insight into atmospheric compositions and dynamics, which can be used to model and characterize atmospheres and climates. Laboratory-recorded absorption cross-sections are needed to interpret the recorded spectra of planets and stars. High resolution ethane, neopentane, propene, and n-butane spectra have been recorded, and absorption cross-sections have been provided for different temperatures and total pressures with different broadening gases, including hydrogen, helium, and nitrogen. The Atmospheric Chemistry Experiment (ACE) satellite orbits Earth and records spectra through solar occultation limb observations. HOCl is a chlorine …

Assessing The Spatiotemporal Variability Of Dissolved Organic Matter Fluorescence Composition In The Lake George, Ny Watershed, Aleksandar I. Goranov, Mark W. Swinton, David A. Winkler, Jeremy L. Farrell, Sandra A. Nierzwicki-Bauer, Sasha Wagner

Chemistry & Biochemistry Faculty Publications

Lake George (LG) is a temperate, oligotrophic, medium-sized lake (114 km²) located in northeastern New York State (U.S.). Lakes are highly understudied environments where extensive dissolved organic matter (DOM) processing occurs. With this study we establish the foundation for researching the organic biogeochemistry of the LG watershed, in particular, the numerous tributaries flowing into the lake. Collected were 213 samples from 64 tributaries and 12 lake locations. Some of the tributaries had unique wastewater, agricultural, or wetland influences. We employed fluorescence spectroscopy, a common biogeochemical technique, to characterize the fluorescent DOM (FDOM) component. We developed a parallel factor …

Inhaling The Unseen: Exploring The Presence Of Microplastics In The Human Respiratory Tract, Kara Coffman-Rea

Graduate Research Theses & Dissertations

Microplastics (plastic pieces less than 5 mm) have emerged as a pervasive form of pollution acknowledged as a universal threat to both environmental and human health. Their small size and widespread distribution pose significant risks to marine life, terrestrial ecosystems, and ultimately human health. Microplastics have been reported in food and drink items designated for human consumption, in cosmetics and consumer goods designed for human use, and within the air we breathe, each providing an entry route for microplastics to enter the human body. Recently, microplastic particles have been detected in a variety of human tissue samples (e.g., lung tissue). …

Visible Opacities Of S-Type Stars: The D³Φ–A³Δ Band System Of Zro, Peter F. Bernath, Manish Bhusal, Jacques Liévin

Chemistry & Biochemistry Faculty Publications

ZrO is a well-studied metal monoxide because of its astrophysical importance in characterizing S stars. The bands of the d³Φ–a³Δ system (γ system) with v′≤4 and v" ≤ 5 are rotationally analyzed using the PGOPHER program to provide spectroscopic constants. The high-resolution ZrO emission spectrum was recorded with a Fourier transform spectrometer using a high-temperature carbon furnace source. New ab initio calculations of the transition dipole moment were carried out in order to determine the vibronic band strengths. The spectroscopic constants, along with the band strengths, are used to calculate a line list for the γ system. This line list …

Synthesis And Characterization Of Acetaminophen-Derived Nanoparticles: A Novel Approach To Inhibit Fibril Formation, Hannia Elena Mendoza-Dickey

Open Access Theses & Dissertations

In the realm of nanotechnology, nanoparticles (NPs), have garnered significant notoriety in recent scientific research due to their unique physical and chemical properties, such as fluorescence emissions, nanoscale dimensions (typically <1000 nm), ease of surface modification, and biocompatibility. Nanoparticles have shown their potential across a variety of areas, including advanced industrial applications and cutting-edge biomedical research. Considering their cost-effective synthesis, they have shown promise as therapeutic agents for a variety of bioimaging and biomedical applications. This thesis describes the synthesis and detailed analysis of acetaminophen-derived nanoparticles. Techniques such as Dynamic Light Scattering (DLS), Thioflavin T (THT) assay, Attenuated Total Reflectance Infrared Spectroscopy (ATR-IR), 1H NMR spectroscopy, and Ultraviolet-Visible Spectroscopy (UV-VIS) were utilized for structural and functional assessments. Acetaminophen derived nanoparticles (ANPs) exhibit potential to hinder the amyloidogenic conversion of soluble amyloid-forming proteins into their toxic form. The novelty of this research focuses on the utilization of chemical structures capable of traversing the Blood Brain Barrier (BBB) to mitigate xenotoxicant-induced neuronal damage, a notable contributor to neurodegenerative disorders. This thesis describes the synthesis and characterization of acetaminophen derived-nanoparticles (ANPs). Our nanoparticles possess anti-amyloidogenic properties as evidenced by their ability to disrupt in the soluble-to-toxic trajectory of HEWL. The prevalence and evolution of amyloid fibrils are consistent features in the pathology of neurodegenerative diseases such as Parkinson's disease (PD), Alzheimerâ??s Disease (AD), and Huntingtonâ??s Disease (HD), as well as metabolic disorders like Type 2 diabetes (T2D). The relationship between amyloidogenic pathways and these disorders highlights the imperative for enhanced understanding and the formulation of specific therapeutic interventions.

Syntheses, Photophysics, & Application Of Porphyrinic Metal-Organic Frameworks, Zachary L. Magnuson

USF Tampa Graduate Theses and Dissertations

Porphyrins are a group of heterocyclic macrocycles that play crucial roles in various biological processes such as electron transfer, catalysis, and sensing. Hemoglobin, which carries oxygen in the blood of mammals, and chlorophyll, which drives photosynthesis in plants and algae, are both porphyrins. The ability of porphyrins to bind metal ions and their unique electronic and photophysical properties make them an excellent platform for designing functional materials for various applications, often drawing inspiration from their function in nature. Metal-organic frameworks (MOFs) are a class of porous materials that have been extensively studied in recent years due to their high surface …

Interfacial Ligand Transformation On Plasmonic Nanostructures: Mechanistic Insights Unraveled By Plasmon-Enhanced Spectroscopy, Kexun Chen

Theses and Dissertations

We employ surface-enhanced Raman scattering (SERS) as an in situ spectroscopic tool, in conjunction with density functional theory (DFT) calculations, to develop a detailed mechanistic understanding of plasmon-driven photocatalytic reactions and heterogeneous transfer hydrogenolysis reactions of molecular adsorbates on metallic nanostructure surfaces. The excitation and decay of plasmon resonances in metallic nanostructures give rise to intriguing photophysical and photochemical effects, including the generation of hot charge carriers, local field enhancements, and photothermal transduction. These effects can be intentionally harnessed to drive or enhance interfacial molecular transformations along unconventional reaction pathways. The first part of the thesis focuses on the plasmon-driven …

High Resolution Intracavity Laser Absorption Spectroscopy Of Transition Metal-Containing Diatomic Molecules, Kristin Bales

Dissertations

Three transition metal-containing diatomic molecules have been studied using intracavity laser spectroscopy. Many of the transitions were recorded using a Fourier-transform spectrometer for detection, allowing collection at Doppler-limited resolution for the gas phase molecules. Several vibrational bands in two electronic transition systems of tantalum fluoride (TaF) have been analyzed, and new molecular constants provided. Transitions involving six electronic states of tungsten sulfide (WS) have been analyzed, with new and updated constants provided, including a deperturbation analysis of three vibrational bands in two of the states. Finally, a fresh perspective on two electronic states of tungsten oxide (WO) included a deperturbation …