Following are the Faculty in the Department of Chemistry at Bowling Green State University and summaries of their research interests.

• Pavel Anzenbacher, Jr., Ph.D.
• Arthur S. Brecher, Ph.D.
• John R. Cable, Ph.D.
• Felix N. Castellano, Ph.D.
• Paul Endres, Ph.D.
• Ksenija D. Glusac, Ph.D.
  
• Thomas H. Kinstle, Ph.D.
• Neocles B. Leontis, Ph.D.
• H. Peter Lu, Ph.D.
• Douglas C. Neckers, Ph.D.
• David S. Newman, Ph.D.
• Michael Ogawa, Ph.D.
• Massimo Olivucci, Ph.D
• Michael A. J. Rodgers, Ph.D.
• William M. Scovell, Ph.D.
• Deanne L. Snavely, Ph.D.
• Alexander Tarnovsky, Ph.D.
  
• R. Marshall Wilson, Ph.D.

Pavel Anzenbacher, Jr., Ph.D.
Associate Professor
pavel@bgsu.edu

Our work is focused on synthesis of novel pigments, chromophores, photoluminescent and electroluminescent materials as well as investigation of optical properties of materials capable of changes in color and luminescence for various real-life applications. More specifically we develop photonic materials and devices in two main areas: supramolecular materials for molecular sensing and materials that can be used in fabrication of OLEDs.

In the first area of research, we synthesize new supramolecular materials with interesting photonic and/or conductor properties. These polymeric materials are designed to change their photophysical or electrical properties as a result of association with other materials and species. As a part of this research we prepare new conjugated and/or semiconducting polymers with backbone-integrated receptors that are known to bind and sense biologically important materials such as anions, nucleotide phosphates and nucleotide-phosphonate based virostatics. Additionally, we are exploring self-assembled organometallic dendrimers capable of vectorial energy transfer, which is used to relay the information about the presence of various analytes.

The second main research area in the group is oriented toward the design and synthesis of new chromophores for applications in flat displays and development of OLED materials. Here we focus on synthesis of electroluminescent coordination polymers.

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Currently, we are studying the blood coagulation cascade and are examining the effect of acetaldehyde upon the coagulation components.  This relates directly to the effect of alcohol metabolites upon the enzymes, zymogens, protease inhibitors and glycosaminoglycans, such as heparin.  Additionally, we are chemically modifying heparin and studying the anticoagulant effects of its analogs.  Finally, the effect of acetaldehyde on hypertension, hypotension, pancreatitis, and emphysema are being explored.

In separate studies, we are quantitating the effect of protamine sulfate and other small peptides with hormonal potential on the interaction of blood coagulation factors with antithrombin III.

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John R. Cable, Ph.D.
Associate Professor
cable@bgsu.edu

Our research is focused on determining the structures of conformationally flexible molecules and the effect that solvation and hydrogen bonding has on these structures. To carry out these investigations we make use of vibrationally resolved electronic spectroscopy in the ultracold environment of a supersonic jet expansion. Electronic spectroscopy permits structural information to be obtained on both ground and excited electronic states through analysis of the resolved vibrational structure that appears under these conditions.

We are currently investigating a number of phenyl substituted amines and amides. These types of molecules form strong hydrogen bonds with a variety of partners, including water, and have the potential to act as both donors and acceptors. By studying hydrogen bonded clusters at high spectral resolution it is possible to determine the mode of binding between the solute and solvent as well as to characterize the structural perturbations that arise from the strong interaction.

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Felix N. Castellano, Ph.D.
Professor
castell@bgsu.edu

Our current research focus involves the photochemistry and photophysics of metal-organic chromophores, where the proper combination of metal complex and organic subunit(s) yield new luminescent molecules or assemblies with distinct properties and potentially useful functions. Most of the chromophores of interest are centered around platinum(II) and ruthenium(II) coordination and organometallic complexes. We are interested in developing new synthetic methodologies for these molecules, including the utilization of closed and open vessel microwave synthesis. From the fundamental perspective, we are interested in the interplay of closely-lying excited states and the influence these interactions have on the resulting photophysics. These processes are investigated with a battery of static and time-resolved spectroscopic techniques, the latter revealing excited state dynamics evolving from the femtosecond regime to milliseconds.  We have recently developed photochemical schemes which result in low power photon upconversion; shifting the energy of incident radiation to higher energy. This approach also provides a means to access traditional ultraviolet-driven photochemical reactions using visible photons. We are also working on a variety of alternative energy-relevant projects including dye sensitized solar cells and photocatalytic hydrogen production.                              

Paul Endres, Ph.D.
Professor
endres@bgsu.edu

Development of laboratory instruments suitable for introductory chemistry teaching labs. Microprocessor programming and chemical applications. Molecular dynamics of small atomic clusters, with particular interest in stability and growth following low energy collisions; energy transfer in the collision of highly anharmonic small molecules.

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Thomas H. Kinstle, Ph.D.
Distinguished Teaching Professor
tkinstl@bgsu.edu

Our program in natural products/bio-organic chemistry is concerned with the synthesis and biological evaluation analogs of plant derived phenolic compounds known to be inhibitors of tumor formation.  Ellagic acid, present in various fruits and vegetables, particularly strawberries, is a planar biaryl polyphenol.  Epigallocatechin gallate (EGCG) is a flavanoid polyphenol found in high concentration in brewed green tea.  Analogs, chosen on the basis of computerized molecular modeling studies, are being synthesized.

A long- term program in the chemistry of strained bicyclic ring compounds is proceeding in the areas of synthesis, mechanism and spectroscopy. We are particularly interested in partially fluorinated bicyclo[2.1.0] pentanes.  Flash vacuum pyrolysis techniques have allowed us to synthesize several novel non-natural molecules.

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Neocles B. Leontis, Ph.D.
Professor
leontis@bgsu.edu

Nucleic Acids (DNA and RNA) play diverse roles in living organisms. Not only do they encode genetic information but they actively participate in its readout from transcription to translation, including splicing, editing, and regulation at each stage. Single-stranded DNA and RNA molecules fold into complex 3-dimensional structures to carry out these roles. We are investigating the logic of the 3D architecture of these molecules using an integrated biophysical, biochemical, and bioinformatic approach. These complex structures are able to specifically bind other molecules, including potential drug molecules. Photosensitizers that can specifically bind DNA or RNA molecules have tremendous potential for overcoming present limitations of photodynamic therapy, by directing damage to molecules specific to the target cells. We are investigating the binding of potent photosensitizers to complex nucleic acids using biophysical and biochemical methods.  See also: Geometric Classification of Non-Canonical Basepairing.

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Our research is focused on the use of single molecule techniques to
understand molecular dynamic processes and the effects of the local
environment on these processes. We have been developing and applying
time-resolved, nanoscale site-specific, single molecule methods that are
an effective alternative to conventional methods, providing information
under conditions most applicable to the natural processes underlying the
area of research interest. Single-molecule approaches are useful and
unique in studying heterogeneous and complex systems because the
inhomogeneity can be identified and/or removed by studying one molecule
at a time. Single molecules and molecular complexes can be observed as
they traverse a wide range of energy states in real-time and the effect
of this ever changing "system configuration" on chemical/biological
reactions and other dynamical processes can be mapped.

Our current research work has been focused on (1) conformational
dynamics and reaction in proteins and protein complexes under
physiological conditions, and our long-term goal is to study
single-molecule protein conformational dynamics and reactions in living
cells; and (2) inhomogeneous interfacial chemical and biological
reaction dynamics in solar energy conversion, bioremediation, and
environmental systems, focusing on fundamental understanding of the
controlling physical and chemical properties, such as, Franck-Condon
coupling and barrier, vibrational and solvent relaxation energetics,
molecular distributions, redox states identification, and molecular
motions.

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Douglas C. Neckers, Ph.D.
McMaster Distinguished Research Professor
Executive Director, Center for Photochemical Sciences
neckers@photo.bgsu.edu

One area of research uses visible light photoinitiators synthesized in my laboratory to form photopolymers. We want to develop new photopolymerization systems and understand the molecular details of how polymerization occurs after the absorption of light. We are also interested in controlling polymerization in all dimensions from the surface of a developing system. This has many applications such as three-dimensional imaging and direct laser writing.

In the general area of laser-initiated photopolymerization, we are concerned with: investigating the photochemistry of molecules which initiate polymerization by either free radical mechanisms or cationic mechanisms after they absorb radiation; synthesis of new photoinitiators and new monomers which can be photopolymerized; development of new photosensitive materials and composite materials; and studying the process of photopolymerization by new transient spectroscopic techniques.

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David S. Newman, Ph.D.
Professor
dnewman@bgsu.edu

Our research is focused primarily on discovering correlations between structures, transport properties, and thermodynamics of organic molten salts and chloroaluminates. These salts are liquid at relatively low temperatures and consequently can serve as the media for interesting chemical reactions. Recently we have invented an electrolytic device for "splitting" sodium sulfate into NaOH and H2SO4 using unusual materials that we have developed. We have also been studying transport properties of solid electrolytes and the kinetics of unusual solid state reactions.

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Michael Ogawa, Ph.D.
Professor and Chair
mogawa@bgsu.edu

Our group is developing a new class of hybrid inorganic/biological materials possessing novel photochemical properties.  

In one project we are using the principles of “metalloprotein design” to prepare a new class of miniature metalloproteins containing luminescent Cu(I) centers.  The photophysical properties of these systems have been found to mimic many features found in natural photosynthetic reaction centers and can be used to develop new routes towards solar energy conversion.   A related project uses supramolecular coordination chemistry to direct the assembly of novel peptide structures.  We have found that such metal-mediated peptide assemblies possess a diverse range of morphologies ranging from nanometer-scale hollow spheres to nano-cylinders, making them possible candidates for drug delivery vehicles.  Thus, a central theme of our laboratory is to combine inorganic coordination chemistry/photochemistry with protein design in order to prepare new types of hybrid materials which possess potentially useful chemical properties.

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Massimo Olivucci, Ph.D.
Adjunct Professor
Director, Laboratory for Computational Photochemistry

We use conventional and novel computational tools to investigate the reactivity of organic and biological molecules in their electronically excited states. One major target of our work is the mapping of the photon-induced "force field" which sets an equilibrium molecular structure into motion in realistic molecular environments (e.g. in solution or in a protein cavity). This force field can be calculated and represented in terms of photochemical reaction paths: ie. paths that start on an excited state potential energy surface and end on the ground state energy surface. Photochemical reaction paths comprise mechanistic elements that are not involved in the description of thermal reactions. These correspond to real crossings of different potential energy surfaces. For photochemical reactions prompted by direct irradiation these crossings often correspond to conical intersections that are regarded as the photochemical analogues of transition states. Given the central role of photochemical reaction paths and conical intersections (as well as singlet/triplet surface crossings) in the investigation of the excited state reactivity of proteins (e.g. biological photoreceptors) or solvated molecules (e.g. dyes in solution), we also develop computational strategies based on a combination of ab-initio quantum chemical methods and molecular mechanics methods that allow to study the effects of light irradiation on complex molecular systems.

Michael A. J. Rodgers, Ph.D.
Professor and Ohio Eminent Scholar
rodgers@bgsu.edu

Studies in photodynamics:

1. Excited state dynamics of tetrapyrrole macrocycles.
2. Photodynamic damage in biology.
3. Energy transfer involving oxygen.
4. Electron transfer in proteins and peptides.
5. The design, assembly and use of high-technology instrumentation for transient spectroscopy.

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William M. Scovell, Ph.D.
Professor
wscovel@bgsu.edu

Our general interests are in the regulation of eukaryotic gene expression, primarily at the transcriptional level. This includes studies on transcription factor binding to promoter elements in the genes within DNA, within nucleosomes and how this relates to in vitro transcription utilizing reporter genes. In addition, in many of these studies the impact of the coactivator protein, HMGB1, on the thermodynamic and kinetic binding processes is investigated, in addition to its role in the expression of the gene (transcriptional activity).

We have studied many of the proteins involved in the assembly of the preinitiation complex (PIC) on TATA-containing promoters. These include the TATA-binding protein (TBP), TFIIB, TFIIA and HMGB1. We are currently focusing a great deal of our efforts on the understanding how hormone-responsive genes are regulated by their ligand-activated nuclear hormone receptors. In this regard, we have shown that although the estrogen receptors (ER), alpha & beta, do bind to their  "classical" palindromic recognition sequences (ERE, estrogen response elements) that contain a 3 bp spacer, their high binding affinity extends far beyond this, including an individual half-site of the ERE,(referred to as HERE). The importance of HEREs is becoming more apparent as more extensive data from the human genome are harvested, including findings from ChIP (chromatin immunoprecipitation) and Chip-CHIP (chromatin immunoprecipitation coupled with DNA microchip) assays. These findings suggest that HEREs may play an important role in the regulation of estrogen-responsive genes and that the binding of ER to DNA is much more promiscuous than currently accepted models present.

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Deanne L. Snavely, Ph.D.
Professor
Associate Dean, Graduate College
snavely@bgsu.edu

We are using vibrational overtone pumping, which involves selectively pumping vibrational states using visible laser light, to answer fundamental questions about the effects of vibrational and rotational energy on the rate of chemical reaction and about the competition between reaction and collisional deactivation. The study of the nature of highly excited vibrational states and their effect on reactivity is important because all thermal reactions involve these excited vibrational states. The laser wavelength can be tuned to excite a specific vibrational motion in the molecule. Three chemical reactions are under study: the isomerization of methyl isocyanide to acetonitrile, the ring opening of methyl cyclopropene, and the hydrogen shift reaction of methylcyclopentadiene.

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• Developing a molecular-level understanding of the dynamics of chemical reactions occurring in solution, and;
  
  
• Gaining a deep, detailed insight into the dynamics and mechanisms of ultrafast (femto- and picosecond) photoinduced processes.

R. Marshall Wilson, Ph.D.
Research Professor
rmw@bgsu.edu

Our research interests are directed towards photochemical application of lasers, primarily argon ion lasers, and fall into two broad categories: the laser synthesis of new materials and the development of reagents for the photochemical manipulation of biological systems.  These include:

• The use of CW laser plasmas to prepare carbon bowls, Bucky Bowls and the study of the properties of these bowl-shaped “aromatic” hydrocarbons.
• The development of new reagents for the photochemical cross-linking of nucleic acids, primarily RNA, with proteins.
• The development of new reagents for the photochemical cleavage of nucleic acids, primarily RNA.
• The development of the aforementioned two techniques to study the interactions between nucleic acids and proteins using mass spectrometry to obtain detailed structural information about the nature of these interactions.

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