Undergraduate research students

Past and Present Undergraduate Research Students (and Their Projects)

Elizabeth D. Slagle (Summer 2003) - carried out ab initio calculations on conformers of 3-butyn-1-ol, hydrocinnamaldehyde and o-anisaldehyde. These molecules all have the potential to form intramolecular hydrogen bonds. This study allows the order of stability to be deduced for the various conformers and provides predictions of the spectroscopic parameters of interest needed to initiate a search for the rotational spectra of these species. Her work on 3-butyn-1-ol was included in a manuscript on the rotational spectrum and ab initio calculations on this molecule (this paper appeared in the Journal of Molecular Structure in May 2004). Elizabeth graduated from EIU in 2003 and is apparently now living in Alabama with her husband, Kelly (after brief spells living in Florida and Texas).

Publications:

An ab initio investigation of five conformers of 3-butyn-1-ol and the structure of the most stable species from microwave spectroscopy, E.D. Slagle, R.A. Peebles, S.A. Peebles, J. Mol. Struct., 693, (2004), 167-174.

Josh Newby (Fall 2003, Spring 2004, Summer 2004) - (ably assisted by Elmo) worked on ab initio and semi-empirical calculations of the structure for the dimethyl ether (DME)-OCS van der Waals complex (and some closely related complexes like DME-HCCH, DME-CO₂ and DME-CS₂) in order to provide predictions of rotational constants and dipole moments to aid the experimental work. Experimental studies on the DME-OCS complex are published and the experimental structure agreed very nicely with the one obtained from the calculations. In addition to structural predictions for the DME-OCS complex, Josh has carried out some preliminary calculations to obtain the barrier to internal rotation of the methyl groups of DME in both the monomer and in the complex with OCS, as well as modeling several dimethyl sulfide (DMS) complexes. Other calculations have included structural predictions for cyclopropyl carbinol (see above) which were used to assist the spectroscopic assignment of the rotational spectra of 7 isotopomers of this molecule in December 2003. The cyclopropyl carbinol work is being written up for publication. The DME-OCS and DME-CO₂ projects are complete and are both in press. Josh graduated from EIU in 2004 and is doing a PhD in the research group of Prof. Tim Zwier at Purdue University. Newby's latest "accomplishment" (April 2005) is membership in the Luxuriant Flowing Hair Club for Scientists.

Publications:

The Dimethyl Ether-OCS Dimer: Rotational Spectrum, Structure and Ab Initio Calculations, J.J. Newby, R.A. Peebles, S.A. Peebles, J. Phys. Chem. A., 108, (2004), 7372-7378.
The Structure of the Dimethyl Ether-CO₂ van der Waals Complex from Microwave Spectroscopy, J.J. Newby, R.A. Peebles, S.A. Peebles, J. Phys. Chem. A., 108, (2004), 11234-11240.
Rotational Spectrum, Structure and Modeling of the OCS-CS₂ van der Waals Dimer, J.J. Newby, M.M. Serafin, R.A. Peebles, S.A. Peebles, Phys. Chem. Chem. Phys., (2005), 7, (2005), 487-492.
Heavy atom structure and conformer stabilities of cyclopropyl carbinol from rotational spectroscopy and ab initio calculations, J.J. Newby, R.A. Peebles, S.A. Peebles, J. Mol. Struct., 740, (2005), 133-142.
Rotational Spectrum of the Dimethyl Ether–Acetylene Complex: Evidence for an Effective C_2v Geometry, J.J. Newby, M.M. Serafin, R.A. Peebles and S.A. Peebles, J. Phys. Chem. A, 109, (2005), 5316-5322.
Tunneling Motions and the Barrier to Inversion in the Dimethyl Ether–CS₂ van der Waals Dimer, S.A. Peebles, R.A. Peebles, J.J. Newby and M.M. Serafin, Chem. Phys. Lett., 410, (2005), 77-81.

Presentations (the person who presented the talk is shown in italics):

Microwave Investigation of C-H Hydrogen Bonding Interactions in the Dimethyl Ether-OCS Dimer, J.J. Newby, R.A. Peebles, S.A. Peebles, talk at the 59th International Symposium on Molecular Spectroscopy, Columbus, OH, June 21-25, 2004.
Microwave Spectra, Heavy Atom Structure, and ab initio Calculations on Cyclopropyl Carbinol, R.A. Peebles, J.J. Newby, S.A. Peebles, talk at the 59th International Symposium on Molecular Spectroscopy, Columbus, OH, June 21-25, 2004.
Effective C_2v Symmetry in the Dimethyl Ether-Acetylene Dimer, S.A. Peebles, J.J. Newby, M.M. Serafin, R.A. Peebles, talk at the 60th International Symposium on Molecular Spectroscopy, Columbus, OH, June 20-24, 2005.
Inversion Motions in the Dimethyl Ether-Carbon Disulfide Dimer, R.A. Peebles, J.J. Newby, S.A. Peebles, talk at the 60th International Symposium on Molecular Spectroscopy, Columbus, OH, June 20-24, 2005.

Michal Serafin (Fall 2004, Spring 2005, Fall 2005, Spring 2006, Summer 2006) - worked on ab initio calculations of dimethyl sulfide (DMS) systems (his results on DMS-CO₂ formed the subject of the poster that he presented at the Third Annual Undergraduate Research Celebration in the Department of Chemistry on November 1st 2004). Michal also contributed to the OCS-CS₂ project by calculation of the stretching force constant of the weak van der Waals bond and the binding energy of the complex. He ran several ORIENT semi-empirical modeling calculations on a series of DME complexes, including the DME dimer (which gave us remarkably good agreement with the experimental determination of the structure). Mike started his experimental work in October 2004 by measurement of the rotational spectra for the ¹³C isotopomers of the DME-HCCH complex (in natural abundance) and is extending our studies to include DMS (dimethyl sulfide) complexes. In Fall 2005 we assigned the spectrum of the normal isotopomer of the OCS-HCF₃ complex (OCS complexed with fluoroform). Hopefully this will allow us to better understand the motions occurring in the HCCH-HCF₃ complex. Mike's Spring 2006 semester was largely filled with searching for and measuring spectra for assorted silane samples sent to us by Prof. Guirgis at the College of Charleston, South Carolina. In Summer 2006, Mike measured some isotopic spectra for the OCS-HCF₃ complex before going on and assigning the normal and a couple of isotopomers of the related OCS-H₂CF₂ (difluoromethane) dimer. He presented his work on OCS-HCF₃ with a 10 minute talk at the Columbus meeting (June 19-23, 2006) and later presented the results on the whole series at the 2007 meeting. At the end of the summer we assigned the CO₂-HCF₃ complex and this one was real fun - A and E states and also the appearance of some transitions that ought to be forbidden. Mike also came with me to the University of North Texas during a very productive few weeks in Summer 2007 to work in Dr. Steve Cooke's lab. Mike successfully defended his Masters thesis in Spring of 2008 and is currently studying at the Medical Academy of Gdansk in Poland.

Publications:

Rotational Spectrum, Structure and Modeling of the OCS-CS₂ van der Waals Dimer, J.J. Newby, M.M. Serafin, R.A. Peebles, S.A. Peebles, Phys. Chem. Chem. Phys., 7, (2005), 487-492.
Rotational Spectrum of the Dimethyl Ether–Acetylene Complex: Evidence for an Effective C_2v Geometry, J.J. Newby, M.M. Serafin, R.A. Peebles and S.A. Peebles, J. Phys. Chem. A, 109, (2005), 5316-5322.
Tunneling Motions and the Barrier to Inversion in the Dimethyl Ether–CS₂ van der Waals Dimer, S.A. Peebles, R.A. Peebles, J.J. Newby and M.M. Serafin, Chem. Phys. Lett., 410, (2005), 77-81.
Rotational Spectrum and Structure of the Carbonyl Sulfide-Trifluoromethane Weakly Bound Dimer, M.M. Serafin and S.A. Peebles, J. Phys. Chem. A , 110 , (2006), 11938-11943.
Oxygen-17 Hyperfine Structures in the Pure Rotational Spectra of SrO, SnO, BaO, HfO And ThO, C.T. Dewberry, K.C. Etchison, G.S. Grubbs II, R.A. Powoski , M.M. Serafin, S.A. Peebles and S.A. Cooke, Phys. Chem. Chem. Phys., 9 , (2007), 5897-5901.
Concerning the Electron Density at the Pb Nucleus in PbO as a Function of Bond Length, M.M. Serafin, S.A. Peebles, C.T. Dewberry, K.C. Etchison, G.S. Grubbs II, R.A. Powoski, S.A. Cooke, Chem. Phys. Lett. , 449 , (2007), 33-37.
The 115 Sn, 117 Sn and 119 Sn nuclear spin-rotation constants in stannous monoxide, SnO, and a new multi-isotopomer analysis. C.T. Dewberry, K.C. Etchison, G.S. Grubbs II, R.A. Powoski, M.M. Serafin, S.A. Peebles, and S.A. Cooke, J. Mol. Spectrosc., 248, (2008), 20-25.
Microwave Spectrum, Dipole Moment and Internal Dynamics of the Methyl Fluoride–Carbonyl Sulfide Weakly Bound Complex, M.M. Serafin, S.A. Peebles, J. Phys. Chem. A, 112, (2008), 1473-1479.
Internal Rotation Effects in the Pulsed Jet Rotational Spectrum of the Trifluoromethane–Carbon Dioxide Dimer, M.M. Serafin, R.A. Peebles and S.A. Peebles, J. Mol. Spectrosc., 250, (2008), 1-7.
The Pure Rotational Spectrum of Pivaloyl Chloride, (CH₃)₃CCOCl, between 800 MHz and 18800 MHz, G.S. Grubbs II, C.T. Dewberry, K.C. Etchison, M.M. Serafin, S.A. Peebles, S.A. Cooke, J. Mol. Spectrosc. (2008).

Presentations (the person who presented the talk is shown in italics):

Effective C_2v Symmetry in the Dimethyl Ether-Acetylene Dimer, S.A. Peebles, J.J. Newby, M.M. Serafin, R.A. Peebles, talk at the 60th International Symposium on Molecular Spectroscopy, Columbus, OH, June 20-24, 2005.
C-H...π and C-F...H-C Interactions in the Acetylene-Fluoroform Dimer, S.A. Peebles, M.M Serafin, R.A. Peebles, talk at the 61st International Symposium on Molecular Spectroscopy, Columbus, OH, June 19-23, 2006.
C-H Hydrogen Bonding in the Carbonyl Sulfide-Fluoroform Dimer, M.M. Serafin, S.A. Peebles, talk at the 61st International Symposium on Molecular Spectroscopy, Columbus, OH, June 19-23, 2006. (Mike's first conference presentation!)
Characterization of weakly bound HCF₃-OCS, H₂CF₂-OCS, H₃CF-OCS, AND HCF₃-CO₂ van der Waals Complexes by Ab Initio Calculations and Microwave Spectroscopy.M.M. Serafin, S.A. Peebles, talk at the 62nd International Symposium on Molecular Spectroscopy, Columbus, OH, June 18-22, 2007. (Mike's second presentation)
Rotational Spectra of Cyclopropylmethyl Germane and Cyclopropylmethyl Silane: Dipole Moment and Barrier to Methyl Group Rotation. R.A. Peebles, S.A. Peebles, Michael D. Foellmer, Jonathan M. Murray, Michal M. Serafin, Amanda L. Steber, G.A. Guirgis, R. Liberatore, J.R. Durig, C.J. Wurrey, 63rd International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 2008.

Awards:

Williams Travel Award (EIU Graduate School), Spring 2007 - funded Mike's travel to present his paper at the 62nd International Symposium on Molecular Spectroscopy, Ohio State University.
Sidney R. Steele Summer Research Award (EIU Chemistry Department), Summer 2007.
Graduate Student Investigator Award (EIU Graduate School), Spring 2008.

Jonathan Murray (Fall 2006, Spring 2007) - Jon worked on many projects, both experimental and theoretical, although he was most heavily involved in measurements and calculations on the compounds sent to us by Prof. Guirgis. Jon was responsible for the very precise predictions of the nuclear quadrupole hyperfine splittings for the ⁷³Ge isotopologue of the cycloropylmethylgermane that allowed us to easily assign the overlapping hyperfine and internal rotation splittings in this isotope. Jon also explored many different types of calculation for the weakly bound complexes containing fluorinated methanes complexed with OCS and CO₂, such as Morokuma decomposition analyses and NBO analyses. Jon's currently attending Midwestern University in Downer's Grove, Illinois.

Publications:

Manuscripts in preparation.

Presentations (the person who presented the talk is shown in italics):

Rotational Spectra of Cyclopropylmethyl Germane and Cyclopropylmethyl Silane: Dipole Moment and Barrier to Methyl Group Rotation. R.A. Peebles, S.A. Peebles, Michael D. Foellmer, Jonathan M. Murray, Michal M. Serafin, Amanda L. Steber, G.A. Guirgis, R. Liberatore, J.R. Durig, C.J. Wurrey, 63rd International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 2008.

Amanda Steber (Fall 2008, Spring 2009, Summer 2009) - Amanda has been a fixture in Rebecca's lab since Fall 2005 when she started in research (in her sophomore year). In Fall 2008 she started analyzing some broadband microwave spectra of diethylsilane that we had collected at the University of Virginia. Amanda assigned the carbon-13 and the silicon-29 and silicon-30 isotopic spectra for three different conformers allowing a heavy atom structure determination to be made. Amanda has worked on several chlorofluorocarbon complexes as part of her research with Rebecca and this has included microwave studies on the CHClF₂-HCCH and CHClF₂-CO₂ complexes.

Publications:

Microwave spectra and barrier to internal rotation in cyclopropylmethylsilane, M.D. Foellmer, J.M. Murray, M.M. Serafin, A.L. Steber, R.A. Peebles, S.A. Peebles, J. Eichenberger, G.A. Guirgis, C.J. Wurrey, J.R. Durig, J. Phys. Chem. A, 113, (2009), 6077-6082.
Diethylsilane broadband studies - manuscript in preparation, (2009).

Presentations (the person who presented the talk is shown in italics):

Broadband chirped-pulse Fourier-transform microwave spectroscopic investigation of the structures of three diethylsilane conformers, Amanda L. Steber, Daniel A. Obenchain, Rebecca A. Peebles, Sean A. Peebles, Justin L. Neill, Matt T. Muckle, Brooks H. Pate and Gamil A. Guirgis, 64th International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 2009. (Amanda's first conference presentation!)
Rotational spectra of the anti-anti conformer of n -butylgermane, Sean A. Peebles, Rebecca A. Peebles, Amanda L. Steber, Daniel A. Obenchain and Gamil A. Guirgis, 64th International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 2009.

Dan Obenchain (Spring 2009, Summer 2009, Fall 2009, Spring 2010) - Dan joined the group at a very opportune time, at the point where we had NSF funding to build a new instrument. Dan was largely responsible for getting this new chirped-pulse instrument working in the spring and early summer of 2009, and of course was responsible for building the soundproofed box to quiet the pump. Dan is currently working on optimizing conditions for the generation of reactive species such as radicals and ions in a pulsed-discharge nozzle.

Publications:

Rotational Spectrum of Three Conformers of 3,3-Difluoropentane Measured by a Narrow Bandwidth Chirped-Pulse Fourier-Transform Microwave Spectrometer, Daniel A. Obenchain, Ashley A. Elliott, Amanda L. Steber, Rebecca A. Peebles, Sean A. Peebles, Charles J. Wurrey, Gamil A. Guirgis, J. Mol. Spectrosc., (2010), accepted for publication.

Presentations (the person who presented the talk is shown in italics):

Broadband chirped-pulse fourier-transform microwave spectroscopic investigation of the structures of three diethylsilane conformers, Amanda L. Steber, Daniel A. Obenchain, Rebecca A. Peebles, Sean A. Peebles, Justin L. Neill, Matt T. Muckle, Brooks H. Pate and Gamil A. Guirgis, 64th International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 2009. (Amanda's first conference presentation!)
Rotational spectra of the anti-anti conformer of n -butylgermane, Sean A. Peebles, Rebecca A. Peebles, Amanda L. Steber, Daniel A. Obenchain and Gamil A. Guirgis, 64th International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 2009.