W. C. Bailey

Kean University, Union, New Jersey, United States

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Publications (9)13.35 Total impact

  • W.C. Bailey, R.A. Powoski, S.A. Cooke
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    ABSTRACT: Quantum chemical calculations have been performed on the potential energy surfaces of the two title molecules. The calculations have located the two lowest energy conformations for each molecule. For all four structures, centrifugal distortion constants and chlorine nuclear quadrupole coupling tensor components have been calculated. Analyses of the experimental rotational spectra have yielded the identification of only one conformer for each molecule. These conformers have spectroscopic constants closely matching those of the calculated lowest energy conformers. The chlorine nuclear quadrupole coupling tensor components of the title molecules have been compared with those for propionyl chloride and perfluoropropionyl chloride.
    Journal of Molecular Spectroscopy 03/2012; 273:1–5. · 1.67 Impact Factor
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    ABSTRACT: Fourier transform rotational spectroscopy has been used to collect the spectrum of perfluooctanonitrile. The spectrum was weak and only one conformer was observed. The assigned spectrum currently consists of both a- and b-type transitions spanning J = 8 to 40. The rotational constants are small, A = 681.37155(18) MHz, B = 126.116097(48) MHz, and C = 124.284824(49) MHz. The spectroscopic constants together with quantum chemical calculations have been used to identify the structure of the observed conformer. Notably the helical nature of the perfluoro alkyl chain is fully in evidence. Further calculations confirm that the nitrogen quadrupole coupling tensor is such that nitrogen hyperfine splitting will not be observable at the high J transitions recorded in our experiments. Spectroscopic constants and a discussion of the molecular structure will be presented.
    06/2011;
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    ABSTRACT: A chirped pulse microwave spectrometer has been used to record microwave spectra of the 35Cl and 37Cl isotopologues of methyl chlorodifluoroacetate, CClF2C(O)OCH3, between 8GHz and 16GHz. The target compound was spectroscopically examined as it participated in a supersonic expansion of argon. Only one conformer was observed. The rotational spectra were recorded with sufficient resolution to observe (i) splittings due to the internal rotation of the methyl group, and (ii) splittings from the coupling of the chlorine quadrupolar nucleus. A total of 785 transitions have had quantum numbers assigned. Analysis of the spectra observed has produced an experimental barrier to the methyl group internal rotation, V3, of 370(2)cm−1. It is noted that this barrier is a little lower than that determined for methyl acetate [V3=425cm−1, J. Sheridan, W. Bossert and A. Bauder, J. Mol. Spectrosc., 80 (1980) 1–11], and this is rationalized through a comparison of molecular structures. Lastly, all components of both the 35Cl and 37Cl chlorine nuclear electric quadrupolar coupling tensor have been determined.
    Journal of Molecular Spectroscopy 01/2011; 266(1):21-26. · 1.67 Impact Factor
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    ABSTRACT: New molecular structural data is presented for a cyanide terminated oligomer of polytetrafluoroethene. The target molecule, CF3–(CF2)6–CN, has been seeded within a pulsed supersonic expansion of argon. The result of this action is to cool the species to rotational temperatures below 4K. Within this state, the pure rotational spectrum of the oligomer has been recorded using two types of Fourier transform microwave spectroscopy. A total of 111 transitions have been identified involving rotational J levels between 6 and 40. Only a- and b-type transitions were observed. The spectrum has been analyzed using a Hamiltonian containing all three rotational constants and one centrifugal distortion constant, DJ. The experimental spectroscopic constants have been used to develop an effective molecular structure by scaling the quantum chemical calculated structure. The data shows that the seven carbon perfluorinated chain for the isolated oligomer twists ≈104°. This compares well to the C7F13-twist of ≈97° anticipated from the X-ray structure of phase II polytetrafluoroethene.
    Studies in Physical and Theoretical Chemistry 01/2011; 270(1):61-65.
  • G. S. Grubbs II, W. C. Bailey, S. A. Cooke
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    ABSTRACT: The pure rotational spectrum of bromodifluoroacetonitrile between 7.7 and 18 GHz has been measured on a chirped pulse microwave spectrometer. The spectra are dense with 889 measured transitions in the region. Rotational, centrifugal distortion, nuclear electric quadrupole coupling constants (79Br, 81Br, and 14N), and nuclear magnetic spin-rotation constants (79Br/81Br) were determined and are reported for the first time. Quantum chemical calculations were made of the nuclear quadrupole coupling constants to assist with assignment of the spectra. Spectra from both 13C isotopologues were measured in natural abundance. The effects of flourination on the nuclear electric quadrupole coupling tensor components for the series of monobrominated acetonitrile molecules are discussed.
    Journal of Molecular Structure 01/2011; 987:255-261. · 1.40 Impact Factor
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    ABSTRACT: Molecular pulsed jet, chirped-pulse Fourier transform microwave spectroscopy has been used to record 499 transitions for the title molecule. Measurements have been made in the 8-16 GHz regions. Vibrational and electronic ground state rotational constants A, B, and C have been obtained, together with centrifugal distortion terms. The complete iodine and nitrogen nuclear quadrupole coupling tensors have been determined for the first time. Quantum chemical calculations have been performed to aid with analyses and, in particular, to aid in determining the signs of the off-diagonal components of the nuclear quadrupole coupling tensors. An experimentally determined relative electronegativity scale for several polyhalomethyl groups is proposed.
    The Journal of Chemical Physics 01/2010; 132(2):024310. · 3.12 Impact Factor
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    ABSTRACT: A potential energy scan of chlorodifluoroacetyl chloride, CF2ClC(O)Cl, at the MP2/6-311+G(d) level of theory predicts stable gauche and trans conformers, with EgaucheEtrans. Ab initio calculations were made of approximate equilibrium structures of these and, on these structures, calculations were made of 35Cl and 37Cl nuclear quadrupole coupling constant tensors. Coupling constants here predicted, as well as rotational constants and molecular dipole moments, are applied to aid analyses of experimental microwave spectra. Chirped pulse Fourier transform microwave spectroscopy has been used to rapidly record the rotational spectra of four isotopologues of the title molecule, CClF2C(O)Cl, namely 35Cl35Cl, 35Cl37Cl, 37Cl35Cl, and 37Cl37Cl. Only the gauche conformer was observed under the experimental conditions. For the four isotopologues a total of 464, 219, 197, and 77 transitions have been recorded, respectively. With the exception of the 37Cl37Cl isotopologue sufficient data was available to determine all Cl quadrupole coupling tensors. Comparisons between the theoretical and experimental results are made.
    Journal of Molecular Spectroscopy 01/2010; 263(2):127-134. · 1.67 Impact Factor
  • G.S. Grubbs II, W.C. Bailey†, S.A. Cooke
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    ABSTRACT: The pure rotational spectra of the two lowest energy conformers of 1,1,2,2-tetrafluoro-3-iodopropane have been investigated between the frequency limits of 7.5 and 16 GHz using chirped pulse Fourier transform microwave spectroscopy. Quantum chemical calculations have been performed to aid the spectral analyses. For the trans–trans conformer, which is calculated to be the lowest in energy, a total of 135 transitions were recorded. For the gauche–gauche conformer a total of 286 transitions were recorded. In both cases the complete iodine nuclear quadrupole coupling tensor has been determined.
    Molecular Physics 11/2009; 107(21):2221-2225. · 1.67 Impact Factor
  • G.S. Grubbs II, W.C. Bailey, S.A. Cooke
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    ABSTRACT: Pure rotational spectra pertaining to 1-fluoro-3-iodopropane have been recorded using a Search Accelerated Correct Intensity Fourier Transform Microwave Spectrometer. Two conformers were observed and a total of 148 transitions recorded between 8 and 12GHz. The complete iodine quadrupole coupling tensor has been determined for both observed conformers of 1-fluoro-3-iodopropane and are compared to those values for 1-iodopropane. Quantum chemical calculations were performed on the title molecule which greatly facilitated the spectral assignments and analyses.
    Chemical Physics Letters 01/2009; 477:37-40. · 2.15 Impact Factor