Baker to Present at National Science Teachers Association Conference

Chemistry Education major Ms. Tracey Baker will be presenting her CHEM 499 research paper on "Overhauling the General Chemistry Thermochemistry Labs" at the National Science Teachers Association Conference in New Orleans March 18-21, 2009.

Her trip is partially funded by the Undergraduate Student Travel Fund for Conference Presentations from the IUP School of Graduate Studies and Research.

Kupchella Presents at E.A.S.

On November 19, Dr. Larry Kupchella presented a paper at the Eastern Analytical Symposium (EAS). The paper, by Dr. Kupchella and Mr. Einstein Djabeng (MS 2008), was titled "A Study of the Reaction of Selected Higher Polythionates with the Thiosulfate Nucleophile". The annual, week-long conference was held this year at the Garden State Convention Center in Somerset, NJ.

IUP Chemistry Student Presents Research in Osaka, Japan

Ms. Beth Leverett presented her research findings at the 21st Congress and General Assembly of the International Union of Crystallography in Osaka, Japan August 23-31, 2008. The IUCr was established in 1948 to promote international cooperation in crystallography and it organizes the largest crystallographic conference in the world. Ms. Leverett was one of nearly 300 students to attend and was one of the only attendees from a non-Ph.D.-granting institution. Close to 3,500 crystallographic professionals attended this year’s meeting.

Ms. Leverett's presentation entitled "Twinning in the Adamantine-Like Quaternary Chalcogenide Li₂ZnSnS₄: A Crystallographic Detective Story" was well received and attracted the interest of a number of world-class scientists. This work has been accepted for publication in the Journal of Solid State Chemistry and will be published later this year. This is Ms. Leverett's first scientific publication.

To attend the conference, Ms. Leverett earned a $1,000 Pittsburgh Diffraction Society Travel Bursary Award. She received additional funding from the Robert E. Cook Honors College Enhancement Fund, the Department of Chemistry, the College of Natural Science and Mathematics, and the School of Graduate Studies and Research.

3rd Annual NSM Women in Mathematics, Science, and Technology Symposium

As part of IUP Research Appreciation week, April 14 - 18, the College of Natural Sciences and Mathematics will host its third annual program to recognize the contributions of women to mathematics, science and technology. The program, which will highlight female undergraduate/graduate student and faculty projects and feature a keynote speaker, will be held from 4:45 pm to 7:00 pm, on April 14th in Weyandt Hall.

All female undergraduate and graduate students and female faculty are invited to display posters on their projects in Weyandt Hall in the planetarium area on the first floor of Weyandt Hall from 4:45 – 5:45 pm, April 14, 2008. Posters that will be presented at the April 1st Undergraduate Scholars Forum or those that will be presented on April 16th at the Research Appreciation event sponsored by the IUP Research Institute, as well as other poster presentations (such as those presented at professional meetings), are welcomed. A team of judges will recognize both the outstanding undergraduate and graduate student posters with a $100 Co-op Bookstore Gift Certificate.

At 6:00 pm, immediately following the poster session, we invite you and your students to Room 32 Weyandt Hall to hear a keynote lecture given by Rebecca Bace. Ms. Bace is widely recognized as one of the most influential people in information security today. Her career includes roles in research, development, operational management, and strategy, in settings ranging from the U.S. Intelligence Community (NSA) to a national laboratory (Los Alamos National Laboratory) to her current role as a strategic consultant in Silicon Valley. Ms. Bace is currently President and CEO of Infidel, Inc., a strategic consulting firm focusing on information security and risk management, and a venture consultant for Trident Capital, where she oversees Trident’s security-related investment portfolio. Although Ms. Bace is acknowledged most often for her work in intrusion detection (she is credited with successfully funding and transferring the first generation of intrusion detection technology to the commercial market,) she is also considered an key influencer in other security technology areas. Her publication credits include the books Intrusion Detection (Macmillan, 2000) and (with Fred Chris Smith) A Guide to Forensic Testimony: The Art and Practice of Presenting Testimony as An Expert Technical Witness, (Addison-Wesley, October, 2002) She is also author of NIST Special Publication SP 800-31 Intrusion Detection and the chapters on intrusion detection, penetration testing, and vulnerability assessment for the Computer Security Handbook, 4 Ed., (Wiley, 2003) and 5 Ed. (Wiley, 2006), considered the definitive practice handbooks for information security professionals. Ms. Bace was named one of the top ten security professionals in the industry (Information Security Magazine, 2008), one of the five most influential women in security (Information Security Magazine, 2005) , and received a Distinguished Leadership Award from the National Security Agency (1995) in recognition of her work leading the intrusion detection research program.

Immediately following the keynote lecture, we will hold the ceremony recognizing student posters, as well as award special honors and door prizes.

We will be awarding door prizes ($15 Co-op Gift Certificate) to students who attend the symposium. These will be awarded by a random drawing. Also as part of the Awards Ceremony at the symposium, the Patricia Hilliard-Robertson Scholarship for an Outstanding Female Science Student will be presented.

Refreshments will be provided).

CHEM 301 Poster Session

The CHEM 301 "Introduction to Research" students will be presenting posters of their research proposals next Wednesday, Dec. 12, from 12:30-2:30 pm in WEY 236.

Ms. Brittany Buterbaugh
Ms. Beth Leverettt
Ms. Nicole Morozowich
Ms. Jessica Nicole
Ms. Whitney Simmons
Mr. Jarod Sterrett

You are cordially invited to come view the posters and question the students about their intended research plans. Light refreshments will be served.

IUP Undergraduate Wins Chung Soo Yoo Award

Beth Leverett, an IUP undergrad in the Chemistry Department, has earned the Chung Soo Yoo Award at the 65th Pittsburgh Diffraction Conference held at the Hauptman-Woodward Institute in Buffalo, NY. The Chung Soo Yoo Award is given to the top graduate student presenter. Dr. Tim Umland, the awards committee chair, commented that her presentation entitled "Twinning in the Adamantine-Like Quaternary Chalcogenide Li₂ZnSnS₄" (pictured above) was "an outstanding detective story".

Her research demonstrated that the currently accepted interpretation of the diffraction data associated with these compounds was incorrect. Ms. Leverett was the first undergraduate student in the history of the society to win the award. She had stiff competition from Ph.D. graduate students studying at the University of Rochester, University of Buffalo, Hauptman-Woodward Institute, The Ohio State University, Cornell University, Stanford University, University of Toledo, McMaster University and the University of Western Ontario, amongst others.

The Pittsburgh Diffraction Society (PDS) was founded in 1941 to bring scientists together to discuss the use of X-rays to investigate the structure of matter at the atomic level. The PDS is oldest diffraction society in the United States and its membership includes leading scientists from around the world including Nobel Laureate Herbert Hauptman (pictured above).

Students Present at 71st Annual ISCC

Six IUP students presented their research at the 71st Annual Intercollegiate Student Chemist Convention at Salisbury University in Maryland, escorted by Drs. Ron See and Heba Abourahma.

Ms. Amanda Davis, under the direction of Dr. Carl LeBlond, presented "A Novel Synthesis of Iodohydrins Derived from Styrene and Related Compounds".

The purpose of our research is to optimize a novel pathway for the synthesis of iodohydrin compounds, derived from styrene and similar chemicals. Iodohydrins are important in a variety of industrial and pharmaceutical applications because they are often an intermediate in the synthesis of biologically active pharmaceuticals and specialty chemicals. Recently, a new procedure for the synthesis of iodohydrins was developed in our laboratory. Unlike a more common method, which employs N-chlorosuccinimide (NCS), this procedure for the iodohydroxylation of styrene utilizes sodium hypochlorite (bleach) as a more environmentally favorable and cost effective oxidizing agent. A yield of 81% iodohydrin product (isolated, characterized and determined by GC/MS and ¹H NMR) has been achieved using styrene as the substrate. In our presentation, we intend to detail this result as well as our plans for future explorations.

Ms. Elizabeth Paladin, under the direction of Dr. Heba Abourahma, presented "Modifying the Physical Properties of Indomethacin by Co-Crystal Formation".

Many organic molecules which are used as active pharmaceutical ingredients (APIs) exhibit polymorphism. This property of APIs leads to problems in the production of APIs in the solid state. The goal of this research project is two-fold: the first goal is to study the phenomenon of polymorphism. The second goal is to study co-crystal formation as an alternative to polymorph formation. Specifically, the objective of this study is to form co-crystals of indomethacin (C₁₉H₁₆ClNO₄), an anti-inflammatory API. In order to accomplish this, non-covalent interactions will be exploited, which are spontaneous and reversible under thermodynamic equilibrium. Indomethacin has been combined with several co-crystal formers, identified by known favorable interactions between functional groups. If crystal formation or precipitation occurred, the product has been analyzed by observation of melting point and nuclear magnetic resonance. After combining indomethacin with isophthalic acid, benzoic acid, acetamide, phenol, p-aminobenzoic acid in a variety of solvent conditions and at a variety of stoichiometric ratios, the precipitate or crystalline material has been shown to have the same characteristics as the starting material. It has been concluded that indomethacin crystallizes with itself more readily than with any of these compounds under the given conditions. When combined with urea, it has been shown that the product has characteristics which are unique from those of the starting material. In this case, there are favorable interactions between the molecules which cause indomethacin to co-crystallize with urea in a thermodynamically favorable manner. Indomethacin has been crystallized in toluene and ethanol, and melting point analyses suggest that the crystals formed in toluene are new material. This shows that the intermolecular interactions between toluene and indomethacin are more favorable than those between indomethacin molecules.

Ms. Catherine Gumm, under the direction of Dr. Keith Kyler, presented "The Chemical and Enzymatic Degradation of Biomass into Glucose Utilizing Ultrafiltration".

Abstract removed on advice of legal counsel (proprietary information).

Mr. Chad Myers, under the direction of Dr. Ron See, presented "Analysis of the AX₂E Molecules Using the NBI Model: The Physical Basis for the Lone Pair Effect".

The effect of stereochemical, non-bonding electrons, also called the lone pair effect, on the geometry of molecules is a universally recognized phenomenon. Common conceptual models of molecular geometry, such as hybridization and VSEPR, give a qualitative estimation of the result of the lone pair effect, but neither includes a realistic physical basis for the observed molecular distortions caused by stereochemical lone pairs. An analysis of the AX₂E (carbenes and their Si and Ge analogues) was performed, using computations at the MP2/6-31G** level. It was found that the stabilization energy provided by the stereochemical electrons is a linear function of the X-A-X angle, indicating that the radial space available to the stereochemical electrons about the central atom is the primary physical force resulting in the lone pair effect. This result is consistent with the Non-Bonded Interaction model, and constitutes evidence that this model provides a more physically realistic picture of molecular geometry.

Mr. Joseph Zewe, under the direction of Dr. Carl LeBlond, presented his work on the computational study of cross-coupling of organic halides.

Palladium catalyzed cross-coupling reactions have proven to be powerful synthetic methods for the preparation of pharmaceutical intermediates and fine chemicals due to their selectivity, relatively mild reaction conditions and their ability to tolerate a variety of functional groups. The Suzuki-Miyaura cross-coupling of organic halides with organoboron reagents constitutes a direct and efficient approach for the formation of carbon-carbon bonds. An extensive computational study providing key insights into the mechanism and synthetic trends of the transmetalation step of the Suzuki-Miyaura cross-coupling reaction was performed. The role of base, phosphine ligand inhibition and effect of the spectator organic and phosphine ligands, were studied using hybrid density functional methods. Herein we report our computational results concerning transmetalation (B to Pd) to saturated and unsaturated Pd intermediates. We show that transmetalation to 3-coordinate Pd intermediates is more facile than to 4-coordinate. We also demonstrate that solvent ligated Pd intermediates are more efficient in promoting transmetalation than model phosphine ligands. Our results correlate well with experimental observations concerning the base, ligand stoichiometry, substrate electronic effects and reactivity of various substrates.

Mr. Michael Deible, under the direction of Dr. Ron See, presented "The Physical Basis of the Lone Pair Effect in the AX₃E and AX₄E Molecule Types".

The lone pair effect is based on the observation that a nonbonding electron pair on the central atom will distort the geometry of a molecule. Using the Non-Bonded Interaction (NBI) model as a framework, the lone pair effect has been explained as the maximization of radial volume for the electron pair about the central atom. However, the work leading to this explanation used only the simplest (AX₂E) molecule type displaying the lone pair effect in its analysis, and it is not clear that this conception can be extended to more complex molecules. Therefore, a computational study, at the B3LYP/6-31G** level, was undertaken to determine if this conception of the lone pair effect can be extended to the AX₃E (A = N, P, As; X = H, F, Cl) and AX₄E (A = S, Se; X = H, F, Cl) molecule types. The results show that the explanation of the lone pair effect found in the AX2E molecules is generally applicable to these more complex species, and the stabilization energy of the lone electron pairs is a function of the number of X atoms.

Women in Science Presentations

By all accounts, yesterday's Women in Science Symposium was a success. In all, there were 28 presenters from the College of Natural Sciences and Mathematics, with 11 representatives from the chemistry and biochemistry programs:

Lindsey Cox (Dr. Villemain) "Protein-Protein Interactions Govern Homologous Recombination and Genome Stability"

Catherine Gumm (Dr. Kyler) "The Chemical and Enzymatic Degradation of Biomass into Glucose Using Ultrafiltration" Third Place, Best Undergraduate Poster

Hong Yin Ker (Dr. Villemain) "Rose of SRS2 Helicase Protein"

Sara Krull (Dr. Briggs) "Mental Models in Chemical Equilibrium"

Beth Leverett (Dr. Lake) "Synthesis and Characterization of Quaternary Adamantine-Like Chalcogenides" First Place, Best Undergraduate Poster

Nicole Morozowich (Dr. Abourahma) "Co-Crystallization as a Strategy to Improving Solubility of Theophylline"

Jennifer Morral (Dr. N. Bharathan) "Comparison of Rapid Lysis and Geno Pure Plasmid Midi Kit Methods in the Analysis of Rhizoctonia solani Plasmids, NE5 and E5, as Cloned into Escherichia coli cells"

Elizabeth Paladin (Dr. Abourahma) "Modifying the Physical Properties of Indomethacin by Co-Crystal Formation"

Second place for Best Undergraduate Poster went to Danielle Dunton & Yang Dai (biology).