The pure rotational spectrum of pivaloyl chloride, (CH3)3CCOCl, between 800 and 18800MHz

Grubbs, Garry S.; Dewberry, Christopher T.; Etchison, Kerry C.; Serafin, Michal M.; Peebles, Sean A.; Cooke, Stephen A.

doi:10.1016/j.jms.2008.04.010

Cited by 8 publications

(3 citation statements)

References 17 publications

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“…No off-diagonal χ components determined. No uncertainties given. b Reference . c Reference . d Reference . e Reference . f Reference . g Standard errors (1σ, 67% confidence level) in units of the least significant figure. h The asymmetry of the χ tensor in the principal axes system, η x = (χ x x − χ y y )/χ z z . i The angle between the z and a axis. j The angle between the Cl−C bond axis and the ( a , b ) axes. k Taken from the calculated structure. …”

Section: Discussionmentioning

confidence: 99%

Some Geometric and Electronic Structural Effects of Perfluorinating Propionyl Chloride

et al. 2010

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Propionyl chloride and perfluoropropionyl chloride have been characterized using chirped pulse Fourier transform microwave spectroscopy between the frequency range of 8 and 14 GHz. Molecules were studied in separate experiments in supersonic expansions of argon. The (35)Cl, (37)Cl, and each of the monoisotopic (13)C substituted isotopologues of propionyl chloride were observed. The (35)Cl and (37)Cl isotopologues of perfluoropropionyl chloride were observed. Analyses of the resulting microwave spectra have yielded spectroscopic constants for the target molecules. The analyses indicate that, under the conditions of these experiments, both molecules are only detectable as cis conformers in which angleCCCO = 0 degrees . Comparisons are made between the electronic and geometric structure of propionyl chloride and perfluoropropionyl chloride, and also other acyl chlorides. The data produced are relevant in regards to quantifying the known destabilizing effect of perfluoroalky chains on carbonyl groups. Distinct differences in electronegativity between the CH(3)CH(2)CO- and CF(3)CF(2)CO- groups are discussed. Methyl group internal rotation is observed for propionyl chloride and has been analyzed to produce a V(3) barrier height.

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Section: Discussionmentioning

confidence: 99%

Some Geometric and Electronic Structural Effects of Perfluorinating Propionyl Chloride

et al. 2010

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“…Agreement with rotational constants calculated ab initio, together with the zero magnitudes of the v ac and v bc components of the chlorine quadrupole coupling tensor indicate that in perfluorobutyryl chloride the CCCCOCl atoms all lie in the ab plane, with a syn-anti configuration. Table 3 The nuclear quadrupole coupling tensor in the principal axes system for perfluorobutyryl chloride with comparison to fluoroethanoyl chloride [8], pivaloyl chloride [7], propionyl chloride [4] and ethanoyl chloride [2]. c The asymmetry of the v tensor in the principal axes system, g x = (v xx À v yy )/v zz .…”

Section: Discussionmentioning

confidence: 99%

“…Two conformers were observed namely the syn-anti, with \CCCO = 0°a nd \CCCC = 180°, and the syn-gauche, with \CCCO = 0°and \CCCC = 70°. Recently our lab recorded the high resolution pure rotational spectrum of pivaloyl chloride, (CH 3 ) 3 CCOCl [7].…”

Section: Introductionmentioning

confidence: 99%

The gas phase characterization of perfluorobutyryl chloride, C3F7COCl, using chirped pulse Fourier transform microwave spectroscopy

Grubbs¹,

Cooke²

2009

Chemical Physics Letters

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Towards a broadband chirped pulse Fourier transform microwave spectrometer

et al. 2012

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This article gives a brief review of microwave spectroscopy and the experimental techniques used for obtaining microwave spectrum of molecules and complexes since 1950s. It presents a brief summary of the pulsed nozzle Fourier transform microwave (PNFTMW) spectrometer, fabricated in our laboratory, and discusses some of the important results obtained using the spectrometer. The most significant among the results from this spectrometer is the direct structural determination of weakly bound complexes involving H 2 O/H 2 S. These have challenged the conventional wisdom on hydrogen bonding leading us to propose a modern definition for the same through IUPAC. The limitations of the PNFTMW spectrometer and the need for the new chirped pulse Fourier transform microwave spectrometer are discussed as well. Moreover, preliminary results from our laboratory on generating a 1 ls chirped pulse of 1 GHz bandwidth are given.

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The pure rotational spectrum of pivaloyl chloride, (CH3)3CCOCl, between 800 and 18800MHz

Cited by 8 publications

References 17 publications

Some Geometric and Electronic Structural Effects of Perfluorinating Propionyl Chloride

Some Geometric and Electronic Structural Effects of Perfluorinating Propionyl Chloride

The gas phase characterization of perfluorobutyryl chloride, C3F7COCl, using chirped pulse Fourier transform microwave spectroscopy

Towards a broadband chirped pulse Fourier transform microwave spectrometer

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