Indiana University Bloomington
Professor CJarrold Professor CJarrold IUB Department of Chemistry

Chemistry @ IU

Faculty & Research

Caroline Chick Jarrold

Associate Professor, Chemistry Department
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Caroline Jarrold
Contact Information:
(812) 856-1190
cjarrold@indiana.edu
Chemistry C229B
C. Jarrold Group Website

Caroline Chick Jarrold received her B.S. in Chemistry at the University of Michigan, Ann Arbor, in 1989, and her Ph.D. in Physical Chemistry from the University of California, Berkeley, in 1994. After being a University of California President’s Postdoctoral Fellow at UCLA, she joined the Chemistry faculty at the University of Illinois, Chicago in 1997, and was there until her move to the Indiana University Chemistry Department in 2002.

Professor Jarrold’s research involves applying a combination of gas-phase reactivity, mass spectrometry, anion photodetachment spectroscopies, and computational chemistry toward issues of importance in energy and environment.

Research

Research in the CC Jarrold group involves the application of gas-phase reactivity, mass spectrometry, anion photodetachment spectroscopies and density functional theory calculations to a wide range of chemically interesting systems. All of these projects start with negative ions. Initiating studies with anions has numerous advantages. First, these systems are inherently mass selectable, thereby eliminating any ambiguity regarding species identification. Second, depending on the system, the anions' "excess" electron is generally located in places that are sensitive to how the constituent atoms are bound, or even the dipole moment of the resulting neutral. So by detaching the electron from the anion, we learn about the properties of the associated neutral. Density functional theory calculations provide an invaluable tool for the analysis of the spectra of complicated systems. Using this combination of tools, we extract detailed information regarding the structure, chemical and electronic properties of this broad range of systems. Several ongoing projects include the following:

1. Heterogeneous catalysts

Transition metal oxide particles are broadly used in a range of heterogeneous catalytic applications. Techniques that corrupt the crystal structure of the metal oxides, such as sintering and doping, are commonly used to improve the catalyst performance. However, crystal corruption results in both active and inactive sites, and very little is understood about what local electronic and structural effects lead to catalytic activity. Optimization of catalytic systems therefore tends to be somewhat arbitrary. Our extensive studies on a variety of pure and binary metal sub-oxide clusters allow us to control the electronic and structural environment of metal oxide species. The combination of structural determination from spectroscopy and calculations along with reactivity studies allow us to draw conclusions about optimal oxidation states, impact of proximal dopant atoms, charge and spin state.

2. Tandem photoelectrochemical cells for the solar energy-driven cleavage of water

Use of H2 as an alternative fuel is only sensible if renewable energy sources are used to produce it. Our studies on transition metal oxides clusters will be extended to include materials that have been suggested for use in the photolysis of water using tandem photoelectrochemical cells, such as tungsten trioxide and titanium dioxide. Preliminary results have shown very specific WO3-water interactions resulting in H2 evolution. Subsequent binary W-Ti oxide clusters will be the focus of reactivity studies along with two-photon dissociation/detachment studies done to map out the “photo?” portion of the photoelectrochemical process.

3. Measuring the dipole moment of -helices

Using similar techniques to those described above, "soft" cluster complexes of atmospheric relevance can be studied spectroscopically. Of particular interest are systems leading to oxidation of VOCs such as ethanol, isoprene, and aromatic molecules.

Publications

  1. "Tungsten carbide revisited: New anion PE spectrum and DFT calculations," D. Rothgeb, E. Hossain, and C.C. Jarrold, Journal of Chemical Physics (in press, 2008).
  2. "Solvation of O2- and O4- by p-difluorobenzene and p-xylene studied by photoelectron spectroscopy," C. Kang, J. L. Troyer, E. M. Robertson, D. Rothgeb, E. Hossain, R. B. Wyrwas, C. S. Parmenter, and C. C. Jarrold, Journal of Chemical Physics, 128, Article 104309 (2008).
  3. "Reactions between CO and small molybdenum suboxide cluster anions," R.B. Wyrwas, E.M. Robertson, and C.C. Jarrold, Journal of Chemical Physics, 126, Article 214309 (2007).
  4. "Production of C6O6- from oligomerization of CO on molybdenum anions," R. B. Wyrwas and C. C. Jarrold, Journal of the American Chemical Society 128, 13689 (2006).
  5. "Addition of NH3 to Al3O3-" R. B. Wyrwas, C. C. Jarrold, U. Das and K. Raghavachari, Journal of Chemical Physics 124, Art. No. 201101 (2006).
  6. "Reactivity of small MoxOy- clusters toward methane and ethane," Richard B. Wyrwas, Bruce L. Yoder, Joshua T. Maze, and Caroline Chick Jarrold, Journal of Physical Chemistry A 110, 2157-2164 (2006).
  7. "Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations," Bappaditya Chatterjee, F. Ahu Akin, Caroline Chick Jarrold and Krishnan Raghavachari, Journal of Physical Chemistry A 109 6880-6886 (2005).
  8. "Structures of Mo2Oy- and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations," Bruce L. Yoder, Joshua T. Maze, Krishnan Raghavachari, and Caroline Chick Jarrold, Journal of Chemical Physics 122 Art. No. 094313 (2005).
  9. "Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations," Ujjal Das, Krishnan Raghavachari and Caroline Chick Jarrold, Journal of Chemical Physics 122, Art. No. 014313 (2005).
  10. "Reactivity of Al3O3- toward H2O studied by density functional theory," F. Ahu Akin and Caroline C. Jarrold, Journal of Chemical Physics 120, 8698-8706 (2004).
  11. "A comparison of stable carbonyls formed in the gas phase reaction between group 10 atomic anions and methanol or methoxy radicals: Anion photoelectron spectroscopy and density functional theory calculations on HNiCO-, PdCO-, and PtCO-," Bappaditya Chatterjee, F. Ahu Akin, Caroline Chick Jarrold and Krishnan Raghavachari, Journal of Chemical Physics, 119, 10591-10599 (2003).
  12. "Addition of water and methanol to Al3O3- studied by mass spectrometry and anion photoelectron spectroscopy," F. Ahu Akin and Caroline Chick Jarrold, Journal of Chemical Physics 118, 5841-5851 (2003).
  13. "Separating contributions from multiple structural isomers in anion photoelectron spectra: Al3O3- beam hole burning," F. Ahu Akin and Caroline Chick Jarrold, Journal of Chemical Physics, 118, 1773-1778 (2003).
  14. "Comparison of CaF, ZnF, CaO, and ZnO: Their anions and cations in their ground and low-lying excited states," James F. Harrison, Robert W. Field and Caroline Chick Jarrold, ACS Symposium Series, 828, 238 (2002).
  15. "The electronic structure of ZnO and ZnF determined by anion photoelectron spectroscopy," Vicki D. Moravec, Stephan A. Klopcic, Bappaditya Chatterjee, and Caroline Chick Jarrold, Chemical Physics Letters, 341, 313 (2001).
  16. "Study of tin- and tin cluster-cyano complexes using anion photoelectron spectroscopy and density functional calculations," Vicki D. Moravec and Caroline Chick Jarrold, Journal of Chemical Physics, 113, 1035 (2000).
  17. "The electronic structure of PdC2H and PdC2HN determined by anion photoelectron spectroscopy," Vicki D. Moravec and Caroline Chick Jarrold, Journal of Chemical Physics, 112, 792 (2000).
  18. "Photoelectron spectrum of PdO-," Stephan A. Klopcic, Vicki D. Moravec, and Caroline Chick Jarrold, Journal of Chemical Physics, 110, 10216 (1999).
  19. "Anion photoelectron spectroscopy of PdCO- and PdCN-: Reactivity of Pd-," Stephan A. Klopcic, Vicki D. Moravec, and Caroline Chick Jarrold, Journal of Chemical Physics, 110, 8986 (1999).
  20. "Anion photoelectron spectroscopy of small tin clusters," Vicki D. Moravec, Stephan A. Klopcic, and Caroline Chick Jarrold, Journal of Chemical Physics, 110, 5079 (1999).
  21. "Study of NiO- and NiO using negative ion photoelectron spectroscopy," Vicki D. Moravec and Caroline Chick Jarrold, Journal of Chemical Physics, 108, 1804 (1998).
  22. "Synthesis of Size-Selected, Surface Passivated InP Nanocrystals," A. A. Guzelian, J. E. B. Katari, A. V. Kadavanich U. Banin, K. Hamad, E. Juban, A. P. Alivisatos, and R. H. Wolters, C. C. Arnold, and J. R. Heath, Journal of Physical Chemistry, 100, 7212 (1996).
  23. "Photoelectron Spectroscopy and Zero Electron Kinetic Energy Spectroscopy of Germanium Cluster Anions," Gordon R. Burton, Cangshan Xu, Caroline C. Arnold, and Daniel M. Neumark, Journal of Chemical Physics, 104, 2757 (1996).
  24. "The Physical Chemistry of Size and Shape: Beyond the fullerenes," Joseph S. Shiang, Caroline C. Arnold, Daniel V. Leff, Rolf H. Wolters, Pamela Ohara, and James R. Heath, NATO ASI series, "The physical chemistry of the fullerenes: 10 (and 5) years later." Ed. W. Andreoni (in press, 1995).
  25. "Study of the Low-lying States of Ge2- and Ge2 using Negative Ion Zero Electron Kinetic Energy Spectroscopy," Caroline C. Arnold, Cangshan Xu, Gordon R. Burton, and Daniel M. Neumark, Journal of Chemical Physics, 102, 6982 (1995).
  26. "Negative Ion Threshold Photodetachment Spectroscopy of the I-.CH3I SN2 Reaction Intermediate," Caroline C. Arnold, Daniel M. Neumark, Donna M. Cyr, and Mark A. Johnson, Journal of Physical Chemistry, 99, 1633 (1995).
  27. "Study of In2P/In2P- and InP2/InP2- using negative ion threshold photodetachment spectroscopy," Caroline C. Arnold and Daniel M. Neumark, Canadian Journal of Physics, 72, 1322 (1994).
  28. "Study of the ArBr-, ArI-, and KrI- Anions and their Corresponding Neutral van der Waals Complexes by Anion Zero Electron Kinetic Energy Spectroscopy," Yuexing Zhao, Ivan Yourshaw, Georg Reiser, Caroline C. Arnold, and Daniel M. Neumark, Journal of Chemical Physics, 101, 6538 (1994).
  29. "Anion Photoelectron Spectroscopy of Small Indium Phosphide Clusters (InxPy-; x, y = 1 - 4)," Cangshan Xu, Esther de Beer, Don W. Arnold, Caroline C. Arnold, and Daniel M. Neumark, Journal of Chemical Physics, 101, 5604 (1994).
  30. "The Study of Small Carbon and Silicon Clusters using Negative Ion Photodetachment Techniques," Caroline C. Arnold and Daniel M. Neumark, Advances in Metal and Semiconductor Clusters, Vol. III, Edited by M. Duncan, JAI Press, Greenwich (1994).
  31. "Threshold Photodetachment (ZEKE) Spectroscopy of Si3-," Caroline C. Arnold and Daniel M. Neumark, Journal of Chemical Physics 100, 1797 (1994).
  32. "Study of Si4 and Si4- using Threshold Photodetachment (ZEKE) Spectroscopy," Caroline C. Arnold and Daniel M. Neumark, Journal of Chemical Physics 99, 3353 (1993).
  33. "Study of C6- and C6 with Threshold Photodetachment Spectroscopy and Autodetachment Spectroscopy- Reply," Caroline C. Arnold and Daniel M. Neumark, Journal of Chemical Physics 99, 1442 (1993).
  34. "Reassignment of the Si2- Photodetachment Spectra," Caroline C. Arnold, Theofanis N. Kitsopoulos and Daniel M. Neumark, Journal of Chemical Physics 99, 766 (1993).
  35. "Study of the I.CO2 van der Waals Complex by Threshold Photodetachment Spectroscopy of I ?CO¬2," Yuexing X. Zhao, Caroline C. Arnold and Daniel M. Neumark, Journal of the Chemical Society- Faraday Transactions 89, 1449 (1993).
  36. "Study of C6- and C6 with Threshold Photodetachment Spectroscopy and Autodetachment Spectroscopy," Caroline C. Arnold, Yuexing X. Zhao, Theofanis N. Kitsopoulos and Daniel M. Neumark, Journal of Chemical Physics 97, 6121 (1992).
  37. "Dielectric Relaxation of Intercalated Cd2P2S6," Jeff A. Read, Caroline Chick and Anthony H. Francis, Journal of Physical Chemistry 96, 2010 (1992).
  38. "Threshold Photodetachment Spectroscopy of C5-," Theofanis N. Kitsopoulos, Caroline J. Chick, Yuexing Zhao and Daniel M. Neumark, Journal of Chemical Physics 95, 5479 (1991).
  39. "Study of the Low-lying Electronic States of Si2 and Si2- Using Negative Ion Photodetachment Techniques," Theofanis N. Kitsopoulos, Caroline J. Chick, Yuexing Zhao and Daniel M. Neumark, Journal of Chemical Physics 95, 1441 (1991).
  40. "Vibrationally Resolved Photoelectron Spectra of Si3- and Si4-," Theofanis N. Kitsopoulos, Caroline J. Chick, Alexandra Weaver and Daniel M. Neumark, Journal of Chemical Physics 93, 6108 (1990).

Awards

  • President's Postdoctoral Fellow, University of California, Los Angeles
  • Army Research Office Young Investigator Program Award
  • NSF CAREER Award

Highlights