Physical Sciences and Mathematics Commons^™

Effects Of Activated Carbon Surface Chemistry Modification On The Adsorption Of Mercury From Aqueous Solution, Emily K. Faulconer

Publications

Mercury (Hg), a naturally occurring element, is toxic and can lead to negative health impacts for humans and ecosystems. Activated carbon adsorption is effective in treating Hg-laden aqueous effluent for safe discharge. Two modifications of commercially available activated carbon were investigated: iron impregnation to allow for magnetic sorbent recapture and wet chemical oxidation to enhance aqueous Hg capture. The modified carbons were characterized by nitrogen adsorption-desorption, XRD, pHpzc, vibrating sample magnetometry, elemental analysis, and total acidity titration. The 3:1 C:Fe magnetic powdered activated carbon (MPAC) retained a high surface area of 790 m2 /g and was 95% magnetically recoverable, with …

Plane And Simple: Planar Tetracoordinate Carbon Centers In Small Moleculesw, Chad Crigger, Bernard K. Wittmaack, Marina Tawfik, Gabriel Merino, Kelling J. Donald

Chemistry Faculty Publications

A class of neutral 18-electron molecules with planar tetracoordinate carbon (ptC) centers is introduced. We show computationally that when n = 3 the neutral singlet molecule C(BeH)_n(BH₂)_4-n and other isoelectronic (18-valence electron) molecules of main group elements collapse from locally tetrahedral arrangements at the C-center to (near) planar tetracoordinate structures. For C(BeH)₃BH₂ and C(CH₃)(BH₂)Li₂, for example, the tetrahedral type conformation is not even a minimum on the potential energy surface at the B3PW91, MP2(full), or CCSD levels of theory. The Mg analogue C(MgH)₃BH_{2 …}

Cbe5e− (E = Al, Ga, In, Tl): Planar Pentacoordinate Carbon In Heptaatomic Clusters, Abril C. Castro, Gerarso Martinez-Guajardo, Thomas Johnson, Jesus M. Ugalde, Yan-Bo Wu, Jose M. Mercero, Thomas Heine, Kelling J. Donald, Gabriel Merino

Chemistry Faculty Publications

A series of clusters with the general formula CBe₅E^- (E = Al, Ga, In, Tl) are theoretically shown to have a planar pentacoordinate carbon atom. The structures show a simple and rigid topological framework—a planar EBe4 ring surrounding a C center, with one of the ring Be–Be bonds capped in-plane by a fifth Be atom. The system is stabilized by a network of multicenter σ bonds in which the central C atom is the acceptor, and π systems as well by which the C atom donates charge to the Be and E atoms that encircle it.

Process-Evaluation Of Tropospheric Humidity Simulated By General Circulation Models Using Water Vapor Isotopologues: 1. Comparison Between Models And Observations, Camille Risi, David Noone, John Worden, Christian Frankenberg, Gabriele Stiller, Michael Kiefer, Bernd Funke, Kaley Walker, Peter Bernath, Matthias Schneider, Debra Wunch, Vanessa Sherlock, Nicholas Deutscher, David Griffith, Paul O. Wennberg, Kimberly Strong, Dan Smale, Emmanuel Mahieu, Sabine Barthlott, Frank Hase, Omaira García, Justus Notholt, Thorsten Warneke, Geoffrey Toon, David Sayres, Sandrine Bony, Jeonghoon Lee, Derek Brown, Ryu Uemura, Christophe Sturm

Chemistry & Biochemistry Faculty Publications

The goal of this study is to determine how H₂O and HDO measurements in water vapor can be used to detect and diagnose biases in the representation of processes controlling tropospheric humidity in atmospheric general circulation models (GCMs). We analyze a large number of isotopic data sets (four satellite, sixteen ground-based remote-sensing, five surface in situ and three aircraft data sets) that are sensitive to different altitudes throughout the free troposphere. Despite significant differences between data sets, we identify some observed HDO/H₂O characteristics that are robust across data sets and that can be used to evaluate …

Beyond The Chemistry Web, Robert A. Buchanan

Sci-Tech News

No abstract provided.

Open Data, Open Source, And Open Standards In Chemistry: The Blue Obelisk Five Years On, Andrew Lang, Noel M. O'Boyle, Rajarshi Guha, Egon Willighagen, Samuel Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor Filippov, Robert M. Hanson, Marcus D. Hanwell, Geoffrey R. Hutchison, Craig A. James, Nina Jeliazkova, Karol M. Langner, David C. Lonie, Daniel M. Lowe, Jerome Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam L. Tenderholt, Kevin J. Theisen, Peter Murray-Rust

College of Science and Engineering Faculty Research and Scholarship

Background: The Blue Obelisk movement was established in 2005 as a response to the lack of Open Data, Open Standards and Open Source (ODOSOS) in chemistry. It aims to make it easier to carry out chemistry research by promoting interoperability between chemistry software, encouraging cooperation between Open Source developers, and developing community resources and Open Standards. Results: This contribution looks back on the work carried out by the Blue Obelisk in the past 5 years and surveys progress and remaining challenges in the areas of Open Data, Open Standards, and Open Source in chemistry. Conclusions: We show that the Blue …

The Regulation Of Skeletal Muscle Protein Turnover During The Progression Of Cancer Cachexia In The ApcMin/+ Mouse, James P. White, John W. Baynes, Stephen L. Welle, Matthew C. Kostek, Lydia E. Matesic, Shuichi Sato, James A. Carson

Faculty Publications

Muscle wasting that occurs with cancer cachexia is caused by an imbalance in the rates of muscle protein synthesis and degradation. The Apc(Min/+) mouse is a model of colorectal cancer that develops cachexia that is dependent on circulating IL-6. However, the IL-6 regulation of muscle protein turnover during the initiation and progression of cachexia in the Apc(Min/+) mouse is not known. Cachexia progression was studied in Apc(Min/+) mice that were either weight stable (WS) or had initial (≤5%), intermediate (6-19%), or extreme (≥20%) body weight loss. The initiation of cachexia reduced %MPS 19% and a further ∼50% with additional weight …

Cucurbit[8]Uril Rotaxanes, Vijayakumar Ramalingam, Adam R. Urbach

Chemistry Faculty Research

The synthesis of [2]rotaxanes, each comprising a viologen core threaded through a cucurbit[8]uril (Q8, Figure 1) macrocycle and stoppered by tetraphenylmethane groups, and their binding to second guests as inclusion complexes in organic and aqueous media are described. Stoppering was observed to have little effect on binding. Chemical modification of the threaded guest was used to control solubility and binding characteristics, thus demonstrating a novel approach to making artificial receptors with readily modifiable properties.

Creation Of Post Ap Chemistry Class, Julian Medrano

Theses and Dissertations - UTB/UTPA

The creation of a Post AP Chemistry Class to be taught at the high school level for grade 12 students is discussed. The class is to be taught under the supervision of the University of Texas Pan American professors and taught by an MS Chemistry teacher, in order to better transition students into upper level chemistry courses beyond Chemistry 1401 and 1402.

Chemical Education Experiences From The English Language Learner Perspective, Annette Flores

Theses and Dissertations - UTB/UTPA

The Rio Grande Valley (RGV) is a region populated by Spanish-speaking immigrants and their descendants producing a large English Language Learner (ELL) student population. ELLs have historically had low literacy rates and achievement levels when compared to their counterparts. In order to address this achievement gap, previous research efforts and curriculum interventions have focused on language acquisition as being the determining factor in ELL education, with little attention given to academic content acquisition. More current research efforts have transitioned into English language acquisition through academic content instruction; this present research study specifically focuses on ELL experiences in chemistry. Participants were …

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 …

Synthesis Of The Precursors For A New Covalent Organic Framework With Triangular Shaped Pores, Fernando J. Correa ^, Venkata P. Neti, Luis A. Echegoyen *

COURI Symposium Abstracts, Summer 2011

No abstract provided.

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 …

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 …

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 …

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 …

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 …

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.

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.

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.)