Physical Sciences and Mathematics Commons^™

Efficient Quantum Trajectory Representation Of Wavefunctions Evolving In Imaginary Time, Sophya V. Garashchuk, James Mazzuca, Tijo Vazhappilly

Faculty Publications

The Boltzmann evolution of a wavefunction can be recast as imaginary-time dynamics of the quantum trajectory ensemble. The quantum effects arise from the momentum-dependent quantum potential – computed approximately to be practical in high-dimensional systems – influencing the trajectories in addition to the external classical potential [S. Garashchuk, J. Chem. Phys.132, 014112 (2010)]. For a nodelesswavefunction represented as ψ(x, t) = exp ( − S(x, t)/ℏ) with the trajectory momenta defined by ∇S(x, t), analysis of the Lagrangian and Eulerian evolution shows that for bound potentials the former …

Green Decarbonylation Of Aldehydes Using Palladium (Ii) Acetate, Jessica Konopka

Pell Scholars and Senior Theses

Decarbonylation reactions are important reactions in the chemical industry with typical methods being costly and wasteful. It is important to determine an effective catalyst and to see how general the reaction is with varying aldehydes, as well as to reduce the waste and make the reaction more cost effective. Several different aldehydes were studied using palladium (II) acetate as a catalyst. The samples were analyzed using Gas Chromatography Mass Spectroscopy (GC-MS) to determine if a product was formed based on the percent report obtained. Palladium (II) acetate was found to be an effective catalyst, yielding 100% product for several aldehydes …

Utilizing Service-Learning In The Analytical Chemistry Laboratory: Soil And Water Analysis In Rochester, New York, Kimberly D. Chichester, Irene Kimaru, Lynn Donahue, Maryann Herman

Chemistry Faculty/Staff Publications

For an analytical chemistry course at St. John Fisher College, instructors designed a servicelearning project on soil and water analysis to achieve the following two goals: 1) to introduce analytical chemistry students to soil- and water-testing methods by working in collaboration with surrounding neighborhoods residents and government agencies and 2) to prepare written reports of the results for the designated community partners. Service-learning students conducted soil testing for lead on homes and perspective community garden sites around Rochester, NY with plans to establish planting methods to revitalize polluted soil. Four different communities contributed soil samples. The entire project was performed …

Development And Applications Of Ionic Liquids And Near-Infrared Multispectral Imaging Techniques, Irena Mejac

Dissertations (1934 -)

In this work, we explore novel analytical applications of Ionic Liquids and Near-infrared multispectral imaging microscopy.

Ionic liquids (ILs) belong to a group of organic salts that are liquid at room temperature and can be, due to their unique chemical and physical properties, successfully used for a variety of applications. The main goal of this study was to explore the synergistic use of ILs in chemical separations. Specifically, chiral ILs were used as novel chiral selectors for Capillary Electrophoresis and as solvents for stationary phase in Gas Chromatography. As chiral selectors IL provides baseline-separation as well as enantiomeric separation of …

Design, Synthesis And Studies Directed Towards The Photophysical Properties Of The Polycyclic Aromatic Hydrocarbons, Rekha Sharma

Master's Theses (2009 -)

The cross conjugated molecules are also known as cruciforms, which effectively allow the HOMO-LUMO separation. The term Cruciform is used for diaxial chromophores in which the properties of the two axes can be manipulated upon suitable substitution with auxochromic substituents. Originally designed for molecular electronic applications, the discovery that these cruciforms possess a platform where Frontier Molecular Orbitals can be tuned, led to their investigative research as sensory flourophores. In the majority of organic chromophores, the HOMO and the LUMO are congruent. Thus, upon binding to an analyte both HOMO and LUMO are almost equally affected and hence large shifts …

Generation Of Diverse Molecular Complexity From Simple Hydrocarbons, Anobick Sar

Dissertations (1934 -)

In an effort to make diverse molecular complexity from simple hydrocarbons, tricarbonyl(cyclohexadienyl)iron(+1) cation was prepared in two steps from 1, 3-cycloxehadiene. Reactivity of the symmetric iron cation with heteroatom nucleophiles and stabilized carbon nucleophiles was studied. Nucleophilic attack of potassium phthalimide at the dienyl terminus of the cation followed by oxidative decomplexation with Ce4+ provided the ligand N-(2,4-cyclohexadiene-1-yl)phthalimide. A series of stereochemically diverse polyhydroxyl aminocyclohexane "aminocyclitols" derivatives and a number of racemic and optically active hydroxy-and polyhydroxy 1,3-diaminocyclohexane derivatives have been synthesized from N-(2,4-cyclohexadiene-1-yl)phthalimide. The relative stereochemistries of the compounds ware assigned on the basis of the 1H NMR data …

Progress Towards An Aza-Michael Addition To Ketones, Bowman Potter

Honors Theses

The aza-Michael addition to unsaturated ketones under neutral to mildly basic condition is a difficult transformation due to the inherent unreactivity of ketones toward the addition of weak nucleophiles. This thesis reports on efforts to develop an environmentally friendly, stereoselective and low-cost organo-catalyzed aza-Michael reaction between unsaturated ketones and nitrogen nucleophiles, such as phthalimide, under neutral to mildly basic conditions using the most inexpensive chiral secondary amine catalyst, proline.1 Both proline and the organic base triethylamine were found to be catalytic in the testing platform of cyclohexen-2-one and phthalimide, and another testing platform of 4-hexen-3-one and phthalimide. Likewise, when screened …

Chemistry In Second Life. Part 2. A World Of Education And Networking, Andrew Lang, Jean-Claude Bradley

College of Science and Engineering Faculty Research and Scholarship

Second Life visualisations can be scripted for immersive educational activities and real-life collaborative research. Social networking through Second Life is another spin-off for both chemists and chemistry students.

Cacao Use And The San Lorenzo Olmec, Terry G. Powis, Ann Cyphers, Nilesh W. Gaikwad, Louis Grivetti, Kong Cheong

Faculty Articles

Mesoamerican peoples had a long history of cacao use—spanning more than 34 centuries—as confirmed by previous identification of cacao residues on archaeological pottery from Paso de la Amada on the Pacific Coast and the Olmec site of El Manatí on the Gulf Coast. Until now, comparable evidence from San Lorenzo, the premier Olmec capital, was lacking. The present study of theobromine residues confirms the continuous presence and use of cacao products at San Lorenzo between 1800 and 1000 BCE, and documents assorted vessels forms used in its preparation and consumption. One elite context reveals cacao use as part of a …

Development Of A Green Method For Amide Synthesis, Megan Ruth Darragh

Undergraduate Honors Thesis Collection

The aim of this work was to determine the scope and limitations of using microwave technology, solvent-free conditions and green chemistry-applicable solid supports for amide synthesis. We hypothesize that the method developed by Comerford et al [12] may be applicable to other solid support systems already in use (silica, fly ash, and alumina), and that combined with the use of microwave technology, green and efficient synthesis of varied amides and other dehydration reaction products may be possible. These methods should show application to undergraduate, organic chemistry laboratories as well as large-scale production laboratories.

Characterization Of Esterase Activity From The Bacteria, Francisella Tularensis, The Causative Agent Of Tularemia, Leigh Anna Weston

Undergraduate Honors Thesis Collection

Francisella tularensis is the bacteria responsible for causing the disease tularemia and is listed as one of the top three-biowarfare agents. Among the proteins essential to the virulence and infectivity of F.tularensis are multiple esterases, which are enzymes that break down various ester, thioester, and amide bonds. In this project, the catalytic activity, substrate speci fi city, and structure of a putative esterase from F.tularensis was studied. Latent fluorophores based on the molecule, fluorescein, were unmasked by the enzymatic activity of the esterase and the increase in fluorescence was measured over time to determine how well the e tcrase recognized …

Chemistry In Second Life. Part 1. A World Of Visualisation, Andrew Lang, Jean-Claude Bradley

College of Science and Engineering Faculty Research and Scholarship

The multi-user virtual environment of Second Life is not limited tothe realms of role-play or romance. It can be a platform for the interactive and collaborative visualisation of molecules, spectraand experimental data.

An Assessment Of Stable Hydrogen-Isotope Analysis Methods To Assign Geographic Origin To Migratory Red-Tailed Hawks (Buteo Jamaicensis), Carla Marie Ahlschwede

Department of Environmental Studies: Undergraduate Student Theses

Stable-hydrogen isotopes are becoming an increasingly popular method of studying migratory birds, though sample preparation methods may affect results. In this study I examined feathers from red-tailed hawks (Buteo jamaicensis) to determine the relationship between measure of δD due to inter-feather variation or drying methods, assessed the accuracy of results by using two birds of known-origin and estimated possible natal origins of migratory red-tailed hawks. Two feathers per individual were taken from 81 wild hawks caught at Hitchcock Nature Center near Crescent IA and from 2 rescued red-tailed hawks, Raptor Recovery Nebraska near Eagle, NE. 119 of the …

Slow Magnetic Relaxation And Electron Delocalization In An S = 9/2 Iron(Ii/Iii) Complex With Two Crystallographically Inequivalent Iron Sites, Susanta Hazra, Sujit Sasmal, Michel Fleck, Fernande Grandjean, Moulay T. Sougrati, Meenakshi Ghosh, T. David Harris, Pierre Bonville, Gary J. Long, Sasankasekhar Mohanta

Chemistry Faculty Research & Creative Works

The magnetic, electronic, and Mössbauer spectral properties of Fe ₂L(µ-OAc)₂ClO₄, 1, where L is the dianion of the tetraimino-diphenolate macrocyclic ligand, H₂L, indicate that 1 is a class III mixed valence iron(II/III) complex with an electron that is fully delocalized between two crystallographically inequivalent iron sites to yield a [Fe₂]^V cationic configuration with a S_t 9/2 ground state. Fits of the dc magnetic susceptibility between 2 and 300K and of the isofield variable-temperature magnetization of 1 yield an isotropic magnetic exchange parameter, J, of -32(2) cm^-1 for an …

A Bis-Urea Naphthalene Macrocycle Displaying Two Crystal Structures With Parallel Ureas, Michael F. Geer, Mark D. Smith, Linda S. Shimizu

Faculty Publications

Herein we synthesized a bis-urea macrocycle from 2,7-dimethylnaphthalene that displays an unusual parallel urea conformation. The naphthalenes also adopt a bowl shape over the anticipated parallel planar orientation. Crystallization of the macrocycle from different solvent systems affords two solvated forms. 1·DMSO·(H₂O)₂ has an extended columnar structure where parallel macrocycles are linked by intervening hydrogen bonded water molecules. In 1·(MeOH)₂direct hydrogen-bonds link the macrocycles into chains, which hydrogen-bond with methanolmolecules to form a layered structure.

Drug Design, Biological Activity, And Metabolic Consequences Of Cytotoxic Platinum Compounds: Utilizing Fluorescent Tagging To Understand Drug Action And Metabolism, Brad Benedetti

Theses and Dissertations

Platinum drugs are among the most commonly used chemotherapeutics for the treatment of testicular, head and neck, ovarian, small cell lung, and colorectal carcinomas. Although the current set of platinum chemotherapeutics has proven somewhat successful, the overall success of platinum based drugs is limited due to acquired drug resistance and a limited range of tumor types that are treatable with the current regime. The development of novel cytotoxic platinum based compounds, both trans- and polynuclear, provides for the promising treatment of clinical platinum drug resistant tumors. While the cytotoxic activity of platinum drugs provides for a hopeful outlook, the ultimate …

Beyond The Chemistry Web, Robert A. Buchanan

Sci-Tech News

An abstract is not essential for a column.

Her2 Targeted Molecular Mr Imaging Using A De Novo Designed Protein Contrast Agent, Jingjuan Qiao, Shunyi Li, Lixia Wei, Jie Jiang, Robert Long, Hui Mao, Ling Wei, Liya Wang, Hua Yang, Hans E. Grossniklaus, Zhi-Ren Liu, Jenny J. Yang

Chemistry Faculty Publications

The application of magnetic resonance imaging (MRI) to non-invasively assess disease biomarkers has been hampered by the lack of desired contrast agents with high relaxivity, targeting capability, and optimized pharmacokinetics. We have developed a novel MR imaging probe targeting to HER2, a biomarker for various cancer types and a drug target for anti-cancer therapies. This multimodal HER20targeted MR imaging probe integrates a de novo designed protein contrast agent with a high affinity HER2 affibody and a near IR fluorescent dye. Our probe can differentially monitor tumors with different expression levels of HER2 in both human cell lines and xenograft mice …

University Scholar Series: Marc D'Alarcao, Marc D'Alarcao

University Scholar Series

Synthetic Organic Chemistry to Shed Light on Type II Diabetes and Cancer

On March 16, 2011 Marc d'Alarcao spoke in the University Scholar Series hosted by Provost Gerry Selter at the Dr. Martin Luther King, Jr. Library. Marc d'Alarcao is a Professor in the Chemistry Department at SJSU. In this seminar, he gives a progress report on his work aimed at developing and synthesizing new compounds that are designed to take advantage of this metabolic difference. His hope is that these compounds will be selectively toxic to cancer cells and may provide a new strategy for treating this major threat …

Cellulose- And Xylan-Degrading Thermophilic Anaerobic Bacteria From Biocompost, M. V. Sizova, J. A. Izquierdo, N. S. Panikov, L. R. Lynd

Dartmouth Scholarship

Nine thermophilic cellulolytic clostridial isolates and four other noncellulolytic bacterial isolates were isolated from self-heated biocompost via preliminary enrichment culture on microcrystalline cellulose. All cellulolytic isolates grew vigorously on cellulose, with the formation of either ethanol and acetate or acetate and formate as principal fermentation products as well as lactate and glycerol as minor products. In addition, two out of nine cellulolytic strains were able to utilize xylan and pretreated wood with roughly the same efficiency as for cellulose. The major products of xylan fermentation were acetate and formate, with minor contributions of lactate and ethanol. Phylogenetic analyses of 16S …

Joule, John A. Heterocyclic Chemistry (Book Review), Jeffrey H. Glans

Chemistry & Physics Faculty Publications

Book review by Jeffrey H. Glans.

Joule, John A. and Keith Mills. "A Heterocyclic Chemistry. 5th ed. Wiley-Blackwell, 2010.

ISBN 9781405193658 (hardcover); 9781405133005 (pbk.)

The Complexity Of Reform Efforts In Science Curriculum And Instruction: A Case Study Of The Illinois Mathematics And Science Academy Chemistry Teacher, Tang Wee Teo

IMSA History

This study explores how teacher-initiated site-based reform in a specialized STEM school is conceptualized and enacted, how and why curriculum reform ideas change in the process of enactment, what qualities of teacher agency are entailed, how these qualities are acquired, interplayed, become generative, and/or are influenced to effect different curriculum reform outcomes, and how different conditions support and further teacher agency to make a more defensible curriculum.

In a critical case study of a highly experienced and qualified science teacher, I follow a teacher who initiated efforts to reform the advanced chemistry curriculum. This teacher wanted to make the curriculum …

Quantitative And Qualitative Mass Spectrometric Analysis Of Anticancer Agents, Drugs Of Abuse And Enzyme-Inhibitor Complexes, Keri M. Smith

ETD Archive

Mass spectrometry is a valuable tool in the analysis of many types of compounds. From small molecules to large proteins, mass spectrometry can help to interrogate samples and give insights to the origins of disease as well as calculate an exact concentration. Bioanalytical method development is an integral component in the measurement of such compounds. To facilitate proper analytical investigation, the process of method development, analysis, and interpretation must be understood. This work describes the basis and procedure for bioanalytical method development and its detailed application to preclinical studies of the antineoplastic agent hexamethylene bisacetamide and measurement ofillicit drugs of …

Self-Assembly Of Squaraine Dyes, Maher A. Qaddoura

Electronic Theses and Dissertations

Squaraine dyes have been a subject of extensive investigations lately due to their wide applications in important technological fields such as bioimaging probes, bioconjucation, second generation photosensitizers for photodynamic therapy, second harmonic generating organic dyes, two-photon absorbing materials with large cross section values, and, finally, photoconducting materials in photovoltaic cells. While a large number of patents and papers has been produced regarding their applications limited work has been done concerning their thermotropic behavior, including their liquid crystalline properties, or correlation of the crystalline structure to both the solid state aggregation and their photophysical properties. In the first chapter of this …

The Australian Methane Budget: Interpreting Surface And Train-Borne Measurements Using A Chemistry Transport Model, A Fraser, C C. Miller, Paul Palmer, Nicholas M. Deutscher, Nicholas B. Jones, David W. Griffith

Faculty of Science - Papers (Archive)

We investigate the Australian methane budget from 2005-2008 using the GEOS-Chem 3D chemistry transport model, focusing on the relative contribution of emissions from different sectors and the influence of long-range transport. To evaluate the model, we use in situ surface measurements of methane, methane dry air column average (XCH 4) from ground-based Fourier transform spectrometers (FTSs), and train-borne surface concentration measurements from an in situ FTS along the north-south continental transect. We use gravity anomaly data from Gravity Recovery and Climate Experiment to describe the spatial and temporal distribution of wetland emissions and scale it to a prior emission estimate, …

Study Of The Effectiveness Of Animations Used In High School Chemistry Classes, Elli Spitery

Master's Theses and Doctoral Dissertations

This chemistry education research study explores the role of computer animations in a secondary chemistry classroom setting. This study examines the effects of animation among secondary science students regarding chemical concepts and focuses on the nature of matter, atomic structure, and classes of chemical reactions. This project observes the effectiveness of animation usage in a secondary science classroom setting, which was measured through student opinions and impressions as well as performance. It was hypothesized that students would retain more information through the use of animations in the classroom. The concepts covered included linking the macroscopic world of chemistry associated with …

Quantum Chemical Analysis Of The Pka's Of Alcohols And A Cellular Automata Model For The Distribution Of Gases In The Earth's Atmosphere, Edur Basha Boyinipalli

Browse all Theses and Dissertations

Alcohols play important roles in many chemical and biological processes, and their acid/base behaviors are often important for these roles. In this study we ask the question, "Can the electronic properties of these compounds offer clues to the compounds' acid/base behaviors?" The study considers whether selected quantum chemical properties can be used to find correlations with the experimental pKa's of the alcohols (aliphatic and aromatic). Calculations were carried out for these alcohols using the semi-empirical RM1 method and the more advanced density functional theory (DFT) B3LYP/6-31+G* method. Significant correlations were found for several quantum chemical descriptors. It was also found …

Advanced Statistical Methods For Biochemical And Forensic Applications Of Raman Spectroscopy, Vitali Sikirzhytski

Legacy Theses & Dissertations (2009 - 2024)

This work is dedicated to the development and application of advanced statistical methods for biochemical and forensic applications of Raman spectroscopy. We developed a new concept of multidimensional Raman signatures for forensic identification of body fluid traces, which was successfully applied to the study of dried blood, semen, saliva, sweat and vaginal fluid stains. Several alternative advanced chemometric techniques were also successfully tested for the problems of pure body fluids discrimination and mixture analysis. Studies of body fluid mixtures with low blood and semen concentrations indicated that the detection limit of a minor contributor was as low as a few …

Oxidative Acetylenic Coupling Reactions As A Surface Chemistry Tool, Simone Ciampi, Michael James, Nadim A. Darwish, Erwann Luais, Bin Guan, Jason Brian Harper, J Justin Gooding

Australian Institute for Innovative Materials - Papers

A novel method to prepare redox monolayers on silicon electrodes has been developed that employs CuI-catalyzed oxidative acetylenic coupling reactions for molecular electronic type applications. As the first case study, ethynylferrocene was covalently immobilized onto an acetylene-terminated monolayer on a Si(100) surface to give a 1,3-diyne (CC-CC-) linked redox assembly. The derivatization process requires no protection/de-protection steps, nor activation procedures. The effect of the conjugated diyne linkage on the rate of electron transfer between tethered ferrocenyl units and the silicon electrode is benchmarked against well-established "click" products (i.e. 1,2,3-triazole linkage). The surfaces, after each step, are characterized thoroughly using X-ray …

Introductory Chemistry, David W. Ball

Textbooks

This is the textbook for CHEM 105 at Liberty University.

David W. Ball of Cleveland State University brings his new survey of general chemistry text, Introductory Chemistry, to the market with a fresh theme that will be sure to hold student interest: "Chemistry is Everywhere." Introductory Chemistry is intended for a one-semester introductory or preparatory chemistry course. Throughout the chapters, David presents two features that reinforce the theme of the textbook, that chemistry is everywhere.