Chemistry - Faculty Research

Synthesis and reactivity of a mononuclear non- haem cobalt(IV)-oxo complex

Wang, Bin; Lee, Yong-Min; Tcho, Woon-Young; Tussupbayev, Samat; Kim, Seoung-Tae; Kim, Yujeong; Seo, Mi Sook; Cho, Kyung-Bin; Dede, Yavuz; Keegan, Brenna C.; Ogura, Takashi; Kim, Sun Hee; Ohta, Takehiro; Baik, Mu-Hyun; Ray, Kallol; Shearer, Jason; Nam, Wonwoo (2017)

Terminal cobalt(IV)-oxo (Co-IV-O) species have been implicated as key intermediates in various cobalt- mediated oxidation reactions. Herein we report the photocatalytic generation of a mononuclear non- haem [(13-TMC) ...

Membrane-Modified Metal Triazole Complexes for the Electrocatalytic Reduction of Oxygen and Carbon Dioxide

Supakul, Skye N.; Barile, Christopher J. (2018)

In this manuscript, an electrochemical architecture is designed that controls the kinetics of proton transfer to metal triazole complexes for electrocatalytic O-2 and CO2 reduction. Self-assembled monolayers of these ...

Defining the hydrophobic interactions that drive competence stimulating peptide (CSP)-ComD binding in Streptococcus pneumoniae

Koirala, Bimal; Hillman, Robert A.; Tiwold, Erin K.; Bertucci, Michael A.; Tal-Gan, Yftah (2018)

Quorum sensing (QS) is a cell-cell communication mechanism that enables bacteria to assess their population density and alter their behavior upon reachmg high cell number Many bactenal pathogens utilize QS to initiate an ...

Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations

Fedorov, Dmitry A.; Barnes, Dustin K.; Varganov, Sergey A. (2017)

We investigate the lifetimes of vibrational states of diatomic alkali-alkaline-earth cations to determine their suitability for ultracold experiments where long decoherence time and controllability by an external electric ...

Microbial Sterolomics as a Chemical Biology Tool

Haubrich, Brad A. (2018)

Metabolomics has become a powerful tool in chemical biology. Profiling the human sterolome has resulted in the discovery of noncanonical sterols, including oxysterols and meiosis-activating sterols. They are important to ...

Influence of thermalization on thermal conduction through molecular junctions: Computational study of PEG oligomers

Pandey, Hari Datt; Leitner, David M. (2017)

Thermalization in molecular junctions and the extent to which it mediates thermal transport through the junction are explored and illustrated with computational modeling of polyethylene glycol (PEG) oligomer junctions. We ...

Molecules and the Eigenstate Thermalization Hypothesis

Leitner, David M. (2018)

We review a theory that predicts the onset of thermalization in a quantum mechanical coupled non-linear oscillator system, which models the vibrational degrees of freedom of a molecule. A system of N non-linear oscillators ...

Electrodeposition of Two-Dimensional Pt Nanostructures on Highly Oriented Pyrolytic Graphite (HOPG): The Effect of Evolved Hydrogen and Chloride Ions

Alpuche-Aviles, Mario A.; Farina, Filippo; Ercolano, Giorgio; Subedi, Pradeep; Cavaliere, Sara; Jones, Deborah J.; Roziere, Jacques (2018)

We discuss the electrodeposition of two-dimensional (2D) Pt-nanostructures on Highly Oriented Pyrolytic Graphite (HOPG) achieved under constant applied potential versus a Pt counter electrode (E-appl = ca. -2.2 V vs. NHE, ...

Shedding Light on Chemically Mediated Tri-Trophic Interactions: A H-1-NMR Network Approach to Identify Compound Structural Features and Associated Biological Activity

Richards, Lora A.; Oliveira, Celso; Dyer, Lee A.; Rumbaugh, Arran; Urbano-Munoz, Federico; Wallace, Ian S.; Dodson, Craig D.; Jeffrey, Christopher S. (2018)

Diverse mixtures of plant natural products play an important role in plant-herbivore-parasitoid interactions. In the pursuit of understanding these chemically-mediated interactions, we are often faced with the challenge ...

Mapping energy transport networks in proteins

Leitner, David M; Yamato, Takahisa (2018)

Performance of Density Functional Theory for Predicting Methaneto-Methanol Conversion by a Tri-Copper Complex

Dandu, Naveen K.; Reed, Janel A.; Odoh, Samuel O. (The Journal of Physical Chemistry, 2018)

Efficient, low-temperature, and catalytic methane-to-methanol conversion (MMC) is of great interest, as methanol can be used as a liquid fuel and is a value-adding intermediate in the petrochemical industry. MMC can be ...

Charging Processes in Electroactive C60/Pd Films: Effect of Solvent and Supporting Electrolyte

Winkler, Krzysztof; de Bettencourt-Dias, Ana; Balch, Alan L. (1999)

The electrochem. properties of solid films deposited on an electrode surface by simultaneous electrochem. redn. of C60 and palladium(II) acetate trimer in an acetonitrile/toluene mixt. have been studied using cyclic ...

Crystallographic Characterization of the Structure of the Endohedral Fullerene [Er2@C82 Isomer I] with Cs Cage Symmetry and Multiple Sites for Erbium along a Band of Ten Contiguous Hexagons

Olmstead, Marilyn M.; de Bettencourt-Dias, Ana; Stevenson, S.; Dorn, Harry C.; Balch, Alan L. (2002)

The structure of one of the three previously sepd. isomers of {Er2@C82} was detd. through a single-crystal x-ray structure detn. of the noncovalent adduct, {Er2@C82 Isomer I}.cntdot.{CoII(OEP)}.cntdot.1.4(C6H6).cntdot.0.3(CHCl3). ...

Electrochemical Studies of C60/Pd Films Formed by the Reduction of C60 in the Presence of Palladium(II) Acetate Trimer. Effects of Varying C60/Pd(II) Ratios in the Precursor Solutions

Winkler, Krzysztof; de Bettencourt-Dias, Ana; Balch, Alan L. (2000)

Cyclic voltammetric studies of the electrochem. formation and redox properties of C60/Pd films are reported. Films used in this work are generated under multicyclic scans in an acetonitrile/toluene (1:4, vol./vol.) mixt. ...

First Unsymmetrical Bisfullerene, C121: Evidence for the Presence of Both Homofullerene and Methanofullerene Cages in One Molecule

Dragoe, Nita; Shimotani, Hidekazu; Wang, Jian; Iwaya, Mitsuhiro; de Bettencourt-Dias, Ana; Balch, Alan L.; Kitazawa, Koichi (2001)

The authors report the isolation and characterization of the bisfullerene C121, the 1st all-carbon mol. to contain a homofullerene (also called a fulleroid) cage. This unsym. isomer of C121, along with a sym. isomer of ...