Wednesday PM

AN1	WCC-Room 12

Advances in Analytical and Environmental Chemistry (Joint with EN) (joint with EN1)

Organizer(s) - Stephen Duffy
Chair(s) - Stephen Duffy and Douglas Goltz

13:00 01073 Synchrotron Radiation Analysis of Bromine in Human Teeth and Bone ^*$Martin R.R., Naftel S., Nelson A.
13:20 01074 Microbial and Photolytic Degradation of Selected Pesticides in a Tropical Environment Reid R.R., ^*Dasgupta T.P., Reese P.B.
13:40 01075 Studying Water Quality by Corrosion and Scaling Index with Changing the Method of Microorganisms Control in Cooling Towers Bakhshi E., ^*Abniki F.
14:00 End of Session

BM3	WCC-Room 8

Enzyme Structure-Function

Organizer(s) - John Honek
Chair(s) - Guy Guillemette and John Honek

13:00 01076 Enzyme Evolution for New Function: Microbial Adaption to Environmental Chemicals ^*$Wackett L.P.
13:40 01077 Loop Dynamics: Coupling Substrate-Specificity to Function in Flavoproteins ^*$O'Neill M.A.
14:00 01078 Enolpyruvyl Activation by Enolpyruvyl Shikimate 3-Phosphate Synthase Clark M.E., Zhang F., Berti P.J.
14:20 01079 Active Site Studies of Glyoxalase I in Escherichia coli and Pseudomonas aeruginosa Sukdeo N., Su Z.D., ^$Honek J.F.
14:40 01080 The First Structure of a Complete Multifunctional Biotin-Dependent Enzyme: The Pyruvate Carboxylase Tetramer to 2.0 ° Resolution St-Maurice M., Reinhardt L., Cleland W.W., ^$Rayment I., Surinya K., Wallace J.
15:00 Coffee Break
15:20 01081 How GTP Binds to the GTP-Specific Form of Succinyl-CoA Synthetase ^*$Fraser M.E., Hayakawa K., Hume M.S., Ryan D.G., Brownie E.R.
16:00 01082 Investigative Studies of Thiostrepton-Resistance rRNA Methyltransferase and its Cognate Antibiotic Thiostrepton Hang P.C., Daub E., ^$Honek J.F.
16:20 01083 The Effects of Acquiring Extremely Rapid or Highly Resolved Non-Uniform Data Schemes on the Resultant Resolution, Signal-to-Noise, and Line Shape in Multi-Dimensional, Multi-Nuclear NMR Spectroscopy McKay R.T.
16:40 End of Session

CE4	WCC-Room 7

Fast Breaks and Flash Points: Chemistry Essentials for Society

Organizer(s) - Elena Smirnova
Chair(s) - Peter Mahaffy and Elena Smirnova

13:00 01084 Social Software: Enhancement and Preservation of Conference Content Lancaster L.I., Lynch B.M.
13:20 01085 Tipping Points? Seeing and Understanding the Chemistry of our Atmosphere ^*Mahaffy P.G., Martin B., Mahaffy R., Martin A.
14:00 01086 Integrating Green Chemistry in Undergraduate Chemical Education Abhyankar S.B.
14:20 Discussion

15:00 Coffee Break
15:20 01087 Are Cows More Trustworthy Than Chemists? ^*Schwarcz J.
16:00 01088 Oleoresins, Gems of Yesteryear Laszlo P. WITHDRAWN
16:40 Discussion

17:00 End of Session

EN1	WCC-Room 12

Advances in Analytical and Environmental Chemistry (Joint with AN) (joint with AN1)

Organizer(s) - Stephen Duffy
Chair(s) - Stephen Duffy and Douglas Goltz

13:00 Joint with Analytical Chemistry Division - See AN1

14:00 End of Session

EN2	WCC-Room 11

Applications of Spectroscopy: Remotely and in the Lab (Joint with PT) (joint with PT1)

Organizer(s) - Jennifer van Wijngaarden
Chair(s) - Jennifer van Wijngaarden

13:00 01089 Oxygen Spectral Lineshapes for Atmospheric Remote Sensing Studies ^*$Predoi-Cross A., Hambrook K., Schofield I., Povey C., Mellau G.C.h., Keller R., Hurtmans D.
13:40 01090 "Remote" Spectroscopy: Spectroscopic Remote Sounding of the Earth's Atmosphere from Satellites, Balloons and the Ground Walker K.A.
14:20 01091 Photodissociation Dynamics of Atmospherically Relevant Molecules Hopkins W.S., ^*$Loock H.-P., Cronin B., Devine A.L., Nix M.G.D., Dixon R.N., Ashfold M.N.R.
14:40 01092 Spectroscopic Studies of the Xe-NH3 and Ne-Xe-NH3 van der Waals Complexes Wen Q., Jager W.
15:00 Coffee Break
15:20 01093 Surface Effects in Icy Aerosols of Planetary Atmospheres Firanescu G., Sigurbjornsson O., ^*Signorell R.
16:00 01094 Nucleobase Ionizations and Thermal Stabilities Determined Spectrophotometrically under Hydrothermal Conditions Balodis E.C., ^$Tremaine P.R., Trevani L.N.
16:20 01095 The Saturna Island Study: Spectroscopic Analysis of Polluted Marine Air Masses ^*$McLaren R., Halla J., Majonis D., McCourt J.
16:40 01096 Near-Infrared and Visible Spectroscopy of Trimethyl Phosphate and Triethyl Phosphate ^*$Petryk M.W.P, Marenco A.
17:00 End of Session

EN4	WCC-Room 5

Emerging Environmental Contaminants: Occurrence, Fate and Effects

Organizer(s) - Charles Wong and Jonathan Martin
Chair(s) - Jonathan Martin and Charles Wong

13:00 01097 Liquid Chromatography Tandem Mass Spectrometry Characterization of Trace Nitrosamines in Drinking Water Zhao Y.-Y., ^*Boyd J.M., Hrudey S.E., ^$Li X.-F.
13:20 01098 Biodegradation Studies of Naphthenic Acids by Capillary HPLC/QTOF-MS Han X., Bataineh M., Scott A.C., Fedorak P.M., ^*$Martin J.W.
13:40 01099 Disinfection By-Product Formation Rates from Model Compounds, Pharmaceuticals and Personal Care Products Using Membrane Introduction Mass Spectrometry Stechishin O.D.M., Gill C.G., ^*Krogh E.T.
14:00 01100 Dechlorane PlusÓ Levels in Lower Great Lakes Sediments ^*$McCarry B.E., Sverko E., Marvin C.H., Zaruk D., Hill B., Tomy G.T., Reiner E., Helm P.A.
14:20 01101 Understanding the Mechanism of Stereoselective Metabolism of Persistent Organic Pollutants within Mammalian Organisms Warner N.A., Martin J.W., ^*$Wong C.S.
14:40 01102 Temporal Trends of Legacy and Emerging POPs in a Dated Lake Ontario Sediment Core and Spatial Distribution in Nearshore Areas of the Great Lakes Crozier P., Lega R., Kolic T., Macpherson K., Gewurtz S., Shen L., Helm P.A., Reiner E., Brindle I., Marvin C.
15:00 End of Session

IN1	WCC-Room 3

Concepts and Models in Bioinorganic Chemistry

Organizer(s) - Heinz-Bernhard Kraatz and Pierre Kennepohl
Chair(s) - Pierre Kennepohl

13:00 01103 Models of Iron Metalloprotein Active Sites Morris R.H.
13:40 01104 Investigations of the Spectroscopic Features and Reactivity of Metal Salen Radical Complexes Storr T., Wasinger E.C., ^$Stack T.D.P., Pratt R.C.
14:00 01105 Organometallic 99mTc-Carborane Complexes for Imaging Serotonin Receptors Louie A.S., ^*$Valliant J.F.
14:20 01106 Reductive Oxygen Activation at Cu(I) or Oxidative Substrate Activation at Cu(II): Two Ways of Selective Catalytic Oxygenations with Molecular Oxygen ^*Sundermeyer J., Sun H., Raab V., Harms K., Gaoutchenova E.
14:40 01107 Amino Acid-Derived Chelates for Preparing Molecular Imaging and Therapy Agents Armstrong A.F., Louie A.S., Oakley N.A., Parker S, ^*$Valliant J.F.
15:00 Coffee Break
15:20 01108 Metal-DNA Interactions: Biological and Nanoscience Applications Yang H., Slim M., Kieltyka R., Lecours L., ^*$Sleiman H.F.
16:00 01109 Bioorganometallic Approach for the Electrochemical Detection of Proteins Based on Ferrocene-Peptide Conjugates Mahmoud K.A., ^*$Kraatz H.-B.
16:20 01110 One-Pot Syntheses and Radiolabeling of Biodegradable Coordinating Polymers Saatchi K., Häfeli U.O.
16:40 01111 Controlling The Secondary Structure of Peptides Using Ferrocene as a Molecular Scaffold ^*Chowdhury S., ^$Kraatz H.-B.
17:00 End of Session

IN2	WCC-Room 4

Main Group Compounds in Catalysis, Materials Research and Biochemistry

Organizer(s) - Lothar Stahl and Paul Ragogna
Chair(s) - Kathryn Preuss

13:00 01112 Methylation of Phosphinophosphonium Species to Access Cyclic Di- and Tri-phosphinophosphonium Salts Riegel S.D., ^*Burford N., Lumsden M., Decken A.
13:20 01113 Heteropolymetallic Complexes of Tetraimidophosphates Robertson S.D., Chivers T.
13:40 01114 Coordination Complexes of Formazans as Precursors to Metallaverdazyls Gilroy J.B., Otieno P.O., Ferguson M.J., McDonald R., ^*Hicks R.G.
14:00 01115 Gas Phase Spectroscopic Studies of Benzo-2,1,3-Chalcogenadiazoles ^*Vargas-Baca I., Cozzolino A.F.
14:20 End of Session

IN5	WCC-Room 9

Solid-State Chemistry for Energy Conversion (Joint with MT) (joint with MT7)

Organizer(s) - John Greedan
Chair(s) - Patrick Woodward and Mario Bieringer

13:00 01116 Rapid Oxygen Ion Diffusion and Surface Exchange Kinetics in Oxides with Perovskite Related Structure and Ordered A Cations ^*Jacobson A.J., ^$Mims C.A.
13:40 01117 Oxygen Activation Rates on Perovskite Oxide Surfaces ^*$Mims C.A., Jacobson A.J.
14:20 01118 Chemistry of Oxides in Reducing Atmospheres: Conductivity with Oxide and Hydride Ions Rosseinsky M.J., Bridges C.A., Allix M.M.B., Kuang X., Bowman A., Claridge J.B.
15:00 Coffee Break
15:20 01119 Conductive Spinels for High Temperature Applications Martin B.E.N., ^*$Petric A.
15:40 01120 Anisotropic Diffraction Line Broadening During Charge/Discharge of a Lithium Battery Cathode Material: Are Stacking Faults Really To Blame? ^*$Whitfield P.S., Le Page Y., Davidson I.J.
16:00 01121 6,7Li 2D Exchange NMR to Study Lithium Ion Dynamics in Phosphates and Fluorophosphates for Cathode Materials Cahill L.S., Goward G.R., Nazar L.F., Iriyama Y.
16:20 01122 Magnetic Properties of Some Cation-Ordered Rock Salt Oxides Derakhshan S., Greedan J.E.
16:40 01123 Synthesis, Structure and Unexpected Magnetic Properties of La3Re2O10 Cuthbert H.L., Greedan J.E., Vargas-Baca I., Swainson I.P.
17:00 End of Session

MT7	WCC-Room 9

Solid-State Chemistry for Energy Conversion (Joint with IN) (joint with IN5)

Organizer(s) - John Greedan
Chair(s) - Patrick Woodward and Mario Bieringer

13:00 Joint with Analytical Chemistry Division - See IN5

17:00 End of Session

OR6	WCC-Room 2

Metal-Catalyzed Organic Synthesis

Organizer(s) - Andrew Wee and Laurel Schafer
Chair(s) - Laurel Schafer

13:00 01124 New Classes of Highly Active Non-Metallocene Catalysts for Intramolecular Alkene Hydroamination. Applications to the Synthesis of Naturally Occurring Ring Systems Kim J.Y., Yang J., Sunsdahl B., ^*$Livinghouse T.
13:40 01125 The Stevens Rearrangement of Azetidinium Ylides: One-Step Formation of Functionalized Pyrrolidines Bott T.M., West F.G.
14:00 01126 Diversity-Oriented Synthesis of Polycyclic Heterocycles Kudale A.A., ^*Bodwell G.J.
14:20 01127 New Methods for the Synthesis of Fluorinated Molecules Using Transition Metal Catalysis Paquin J.-F.
15:00 End of Session

PT1	WCC-Room 11

Applications of Spectroscopy: Remotely and in the Lab (Joint with EN) (joint with EN2)

Organizer(s) - Jennifer van Wijngaarden
Chair(s) - Jennifer van Wijngaarden

13:00 Joint with Environmental Chemistry Division - See EN2

17:00 End of Session

PT3	WCC-Room 13

Biocomputational Chemistry

Organizer(s) - Chérif Matta
Chair(s) - Hugo Bohorquez

13:00 01128 Predictive Cheminformatics: Towards Fulfilling the Promise of Virtual Screening ^*$Breneman C.M., Sukumar N., Bennett K., Embrechts M.
13:40 01129 Computational Chemistry in the Development of Potential Antidementia Inhibitors of Butyrylcholinesterase ^$Darvesh S., McDonald R.S., ^*Darvesh K.V., Mataija D., Conrad S., Gomez G., Walsh R., Martin E.V.
14:00 01130 Computational Assessment of Flexiblity in Proteins ^*$Gordon H.L.
14:20 01131 Identifying Protein Binding Mechanisms with Monte Carlo Simulations Cassolato P., ^*$Gordon H.
14:40 01132 Molecular Determinants of Thiol pKa Values in Biologically Important Thiols Shen B., Koch D.M., Bazin C., Peslherbe G.H., ^*$English A.M.
15:00 Coffee Break
15:20 01133 An Ab Initio Study of the SN2 Reaction of Methyl-Substituted Triazenes Doucet K.G., Enright T.G., ^*Pye C.C.
15:40 01134 Simulation and Modeling Studies of Floppy Carbohydrates: The Challenge of Furanosides ^$Castillo N., ^*Roy P.-N., Lowary T.L.
16:00 01135 Molecular Dynamics Studies of the Intermolecular Interactions of Charged Protein-Ligand Complexes in the Gas Phase ^$Seo M., Kitova E.N., Klassen J.S., ^*Roy P.-N.
16:20 01136 Double Proton Transfer Reactions of Gas Phase Ammonium and Alkylammonium Nitrates ^*$Alavi S., Taghikhani M. WITHDRAWN
16:40 End of Session

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Bold text denotes the presenting author.   If present, ^* denotes the corresponding author and ^$ denotes the principal investigator.

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