Molecular Rotational Spectra Techniques

The microwave spectroscopy group at Missouri S&T houses three instruments: 2 Fourier transform microwave (FTMW) spectrometers and 1 chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer. One FTMW is functional in the 3-26 GHz range (currently constructed) and the other FTMW is functional in the "typical" 6-26 GHz region. The CP-FTMW, as currently constructed is functional in the range of 6-18 GHz. We are currently looking to extend the CP-FTMW range to 2-18 GHz and finish rebuilding the second FTMW spectrometer.

 

Spectroscopic Assignment and Interpretation

Laser Ablation Sources

Understanding Molecular Bonding

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Experiential, Interdisciplinary Learning

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Grubbs' Publications

  1. G. S. Grubbs II, Daniel A. Obenchain, Derek S. Frank, Stewart E. Novick, S. A. Cooke, Agapito Serrato III, and Wei Lin. “A Study of the Monohydrate and Dihydrate Complexes of Perfluoropropionic Acid using Chirped-Pulse Fourier Transform Microwave (CP-FTMW) Spectroscopy.” Journal of Physical Chemistry A. As Soon As Publishable. DOI: http://dx.doi.org/10.1021/acs.jpca.5b08347.
  2. G. S. Grubbs II, Daniel A. Obenchain, Herbert M. Pickett, and Stewart E. Novick. “H2—AgCl: a spectroscopic study of a dihydrogen complex.” Journal of Chemical Physics. 141 (2014) 114306. DOI: http://dx.doi.org/10.1063/1.4895904.
  3. James Brown, Xiao-Gang Wang, Tucker Carrington Jr., G. S. Grubbs II, Richard Dawes. “Computational study of the rovibrational spectrum of CO2—CS2.” Journal of Chemical Physics. 140 (2014) 114303.  DOI: http://dx.doi.org/10.1063/1.4867792. Editors’ Pick on August 8, 2014.
  4. Daniel J. Frohman, G. S. Grubbs II, Zhenhong Yu, and Stewart E. Novick. “Probing the chemical nature of dihydrogen complexation to transition metals, a case study: H2-CuF.” Inorganic Chemistry. 52 (2013) 816. DOI: http://dx.doi.org/10.1021/ic301941k.
  5. G. S. Grubbs II, Stewart E. Novick, W. C. Pringle, Jr., Jaan Laane, Esther J. Ocola, and S. A. Cooke. “A Bis-trifluoromethyl Effect: Doubled Transitions in the Rotational Spectra of Hexafluoroisobutene, (CF3)2C=CH2.” Journal of Physical Chemistry A. 116 (2012) 8169. DOI: http://dx.doi.org/10.1021/jp305812z.
  6. G. S. Grubbs II, P. Groner, Stewart E. Novick, S. A. Cooke. “Methyl group internal rotation and the choice of Hamiltonian for the pure rotation spectrum of 1,1-difluoroacetone.” Journal of Molecular Spectroscopy. 280 (2012) 21. DOI: http://dx.doi.org/10.1016/j.jms.2012.07.004. Special Broadband Rotational Spectroscopy Issue.
  7. G. S. Grubbs II, Daniel J. Frohman, Stewart E. Novick, S. A. Cooke. “Measurement and Analysis of the Pure Rotational Spectra of Tin Monochloride, SnCl, using Laser Ablation equipped Chirped Pulse and Cavity Fourier Transform Microwave Spectroscopy.” Journal of Molecular Spectroscopy. 280 (2012) 85. DOI: http://dx.doi.org/10.1016/j.jms.2012.07.013. Special Broadband Rotational Spectroscopy Issue.
  8. G. S. Grubbs II, A. Serrato III, Daniel. A. Obenchain, S. A. Cooke, Stewart. E. Novick, and W. Lin. “The rotational spectrum of perfluoropropionic acid.” Journal of Molecular Spectroscopy. 275 (2012) 1. DOI: http://dx.doi.org/10.1016/j.jms.2012.04.003.
  9. B. E. Long, G. S. Grubbs II, J. D. Langridge, and S. A. Cooke. “Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF3CF2X, X=Cl, Br.” Journal of Molecular Structure. 1023 (2012) 55. DOI: http://dx.doi.org/10.1016/j.molstruc.2012.02.064. Special issue for Jaan Laane’s 70th birthday.
  10. W. C. Bailey, R. K. Bohn, C. T. Dewberry, G. S. Grubbs II, and S. A. Cooke. “The structure and helicity of perfluoroocatanonitrile, CF3-(CF2)6-CN.” Journal of Molecular Spectroscopy. 270 (2011) 61. DOI: http://dx.doi.org/10.1016/j.jms.2011.09.001.
  11. Daniel J. Frohman, G. S. Grubbs II, and Stewart E. Novick. “Microwave spectroscopy, Dunham analysis, and hyperfine splittings of the isotopomers of zinc monosulfide, ZnS.” Journal of Molecular Spectroscopy. 270 (2011) 40. DOI: http://dx.doi.org/10.1016/j.jms.2011.08.007.
  12. B.E. Long, G. S. Grubbs II, and S. A. Cooke. “The pure rotational spectra of the two lowest energy conformers of the asymmetric ether C4H9OC2H5.” Journal of Molecular Spectroscopy. 269 (2011) 113. DOI: http://dx.doi.org/10.1016/j.jms.2011.05.008.
  13. B.E. Long, R. A. Powoski, G. S. Grubbs II, W. C. Bailey and S. A. Cooke. “The microwave spectrum of methyl chlorodifluoroacetate: methyl internal rotation and chlorine nuclear electric quadrupole coupling.” Journal of Molecular Spectroscopy. 266 (2011) 21. DOI: http://dx.doi.org/10.1016/j.jms.2011.01.001.
  14. G.S. Grubbs II and S. A. Cooke. “Structure and Barrier to Methyl Group Internal Rotation for (CF3)2CFCF2OCH3 and its Isomer n-C4F9OCH3 (HFE-7100).” Journal of Physical Chemistry A. 115 (2011) 1086. DOI: http://dx.doi.org/10.1021/jp110390y.
  15. G. S. Grubbs II, W. C. Bailey and S. A. Cooke. “Concerning the Electronic and Geometric Structure of Bromodifluoroacetonitrile, CBrF2CN.” Journal of Molecular Structure. 987 (2011) 255. DOI: http://dx.doi.org/10.1016/j.molstruc.2010.12.035.
  16. G. S. Grubbs II, C. T. Dewberry, A. King, Wei Lin, W. C. Bailey and S. A. Cooke. “Chlorine Nuclear Quadrupole Coupling in Chlorodifluoroacetyl Chloride: Theory and Experiment.” Journal of Molecular Spectroscopy. 263 (2010) 127. DOI: http://dx.doi.org/10.1016/j.jms.2010.07.001.
  17. G. S. Grubbs II and S. A. Cooke. “Conformational Energies of C4F9OC2H5 (HFE-7200).”Chemical Physics Letters. 495 (2010) 182. DOI: http://dx.doi.org/10.1016/j.cplett.2010.07.004.
  18. G. S. Grubbs II, R. A. Powoski, D. Jojola and S. A. Cooke. “Some Geometric and Electronic Structural Effects of Perfluorinating Propionyl Chloride.” Journal of Physical Chemistry A. 114 (2010) 8009. DOI: http://dx.doi.org/10.1021/jp103966e.
  19. G. S. Grubbs II, C. T. Dewberry, S. A. Cooke and Wei Lin. “The Shape of Perfluorobutyryl Fluoride, C3F7COF, in the Gas Phase.” Journal of Molecular Structure. 973 (2010) 190. DOI: http://dx.doi.org/10.1016/j.molstruc.2010.03.069.
  20. G. S. Grubbs II, G. Kadiwar, W. C. Bailey, and S. A. Cooke. “The Complete Iodine and Nitrogen Nuclear Electric Quadrupole Coupling Tensors for Fluoroiodoacetonitrile Determined by Chirped Pulse Fourier Transform Microwave Spectroscopy.” Journal of Chemical Physics. 132 (2010) 024310. DOI: http://dx.doi.org/10.1063/1.3291619.
  21. G. S. Grubbs II and S. A. Cooke. “117Sn and 119Sn Hyperfine Structure in the Rotational Spectrum of Tin Monosulfide Using Laser Ablation-Source Equipped, Chirped-Pulse Fourier Transform Microwave Spectroscopy.” Journal of Molecular Spectroscopy. 259 (2010) 120. DOI: http://dx.doi.org/10.1016/j.jms.2009.12.003.
  22. R. A. Powoski, G. S. Grubbs II, and S. A. Cooke. “A Conformational Study of Butyryl Chloride Using Chirped Pulse Fourier Transform Microwave Spectroscopy and Quantum Chemical Calculations.” Journal of Molecular Structure. 963 (2010) 106. DOI: http://dx.doi.org/10.1016/j.molstruc.2009.10.020.
  23. G. S. Grubbs II and S. A. Cooke. “Chirped-Pulse Fourier Transform Microwave Spectroscopy of Perfluoroiodoethane.” Journal of Molecular Structure. 963 (2010) 87. DOI: http://dx.doi.org/10.1016/j.molstruc.2009.10.019.
  24. G. S. Grubbs II and S. A. Cooke. “The Gas Phase Characterization of Perfluorobutyryl Chloride, C3F7COCl, Using Chirped Pulse Fourier Transform Microwave Spectroscopy.” Chemical Physics Letters. 483 (2009) 21. DOI: http://dx.doi.org/10.1016/j.cplett.2009.10.043.
  25. G.S. Grubbs II, B. E. Long, R. A. Powoski and S. A. Cooke. “Chirped-Pulse Fourier Transform Microwave Spectroscopy of the Simple Chiral Compound Bromofluoroacetonitrile, CHBrFCN.” Journal of Molecular Spectroscopy. 258 (2009) 1. DOI: http://dx.doi.org/10.1016/j.jms.2009.08.010.
  26. G. S. Grubbs II, W. C. Bailey and S. A. Cooke. “Chirped Pulse Fourier Transform Microwave Spectroscopy of 1,1,2,2-Tetrafluoro-3-iodopropane.”  Molecular Physics. 107 (2009) 2221. DOI: http://dx.doi.org/10.1080/00268970903228741.
  27. G. S. Grubbs II, W. C. Bailey and S. A. Cooke. “Changes at the iodine nucleus in 1-iodopropane when one hydrogen at the carbon-3 position is replaced by fluorine.” Chemical Physics Letters. 477 (2009) 37. DOI: http://dx.doi.org/10.1016/j.cplett.2009.06.059.
  28. C. T. Dewberry, G. S. Grubbs II, and S. A. Cooke. “A Molecule with Small Rotational Constants Containing an Atom with a Large Nuclear Quadrupole Moment: The Microwave Spectrum of Trans-1-Iodoperfluoropropane.” Journal of Molecular Spectroscopy. 257 (2009) 66. DOI: http://dx.doi.org/10.1016/j.jms.2009.06.008.
  29. G. S. Grubbs II, C. T. Dewberry, K. C. Etchison, M. M. Serafin, S. A. Peebles, and S. A. Cooke. “The Pure Rotational Spectrum of Pivaloyl Chloride, (CH3)3CCOCl, between 800 MHz and 18800 MHz. Journal of Molecular Spectroscopy. 251 (2008) 378. DOI: http://dx.doi.org/10.1016/j.jms.2008.04.010. Special issue dedicated to Edward Cohen and Herb Pickett.
  30. C. T. Dewberry, K. C. Etchison, G. S. Grubbs II, R. A. Powoski, M. M. Serafin, S. A. Peebles, and S. A. Cooke. “The 115Sn, 117Sn, 119Sn nuclear spin-rotation constants in stannous monoxide, SnO, and a new multi-isotopomer analysis.” Journal of Molecular Spectroscopy. 248 (2008) 20. DOI: http://dx.doi.org/10.1016/j.jms.2007.11.009.
  31. M. M. Serafin, S. A. Peebles, C. T. Dewberry, K. C. Etchison, G. S. Grubbs II, R. A. Powoski, and S. A. Cooke. “Concerning the electron density at the Pb nucleus in PbO as a function of bond length.” Chemical Physics Letters. 449 (2007) 33. DOI: http://dx.doi.org/10.1016/j.cplett.2007.10.031.
  32. C. T. Dewberry, K. C. Etchison, G. S. Grubbs II, R. A. Powoski, M. M. Serafin, S. A. Peebles, and S. A. Cooke. “Oxygen-17 Hyperfine Structures in the Pure Rotational Spectra of SrO, SnO, BaO, HfO, and ThO.” Physical Chemistry Chemical Physics. 9 (2007) 5897. DOI: http://dx.doi.org/10.1039/B712798G. Inside front cover article.
  33. G. S. Grubbs II, C. T. Dewberry, K. C. Etchison, K. Kerr and S. A. Cooke. “A Search Accelerated Correct Intensity Fourier Transform Microwave Spectrometer with Pulsed Laser Ablation Source.” Review of Scientific Instruments. 78 (2007) 096106. DOI: http://dx.doi.org/10.1063/1.2786022.