The microwave spectrum of methyl chlorodifluoroacetate: Methyl internal rotation and chlorine nuclear electric quadrupole coupling

Long, Bo; Powoski, Robert A.; Grubbs, Garry S.; Bailey, William C.; Cooke, Stephen A.

doi:10.1016/j.jms.2011.01.001

Cited by 6 publications

(2 citation statements)

References 47 publications

(44 reference statements)

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“…Measurements of the rotational spectra of several esters have been reported more recently. − The lighter members of the family are of astrophysical interest. The simplest ester, methyl formate, has been detected, indeed, in several Galactic center molecular clouds, and even both 13 C species have been detected in Orion .…”

Section: Introductionmentioning

confidence: 99%

Rotational Spectrum and Internal Dynamics of Methylpyruvate

et al. 2013

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The rotational spectra of five isotopologues (normal and all monosubstituted (13)C species) of methylpyruvate have been measured with the pulsed jet Fourier transform microwave technique. Rotational transitions are split into quintets due to the internal rotations of the two methyl groups. The corresponding barriers to internal rotation have been determined to be V(3)(H(3)C-O) = 4.883(8) kJ mol(-1) and V(3)(H(3)C-C) = 4.657(8) kJ mol(-1), respectively. Information on the skeletal heavy atom structure has been obtained from the 15 available rotational constants.

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Section: Introductionmentioning

confidence: 99%

Rotational Spectrum and Internal Dynamics of Methylpyruvate

et al. 2013

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“…Rotational or ro-vibrational spectra of a few small to midsize esters containing one or two methyl tops have been reported previously. 9,11−17 For example, internal rotation splittings due to one or two methyl rotors were detected and analyzed in methyl salycylate, 13 methyl lactate, 9 methyl acetate, 14 methyl difluoroacetate, 15 and methyl pyruvate. 17 In this paper we report a detailed high resolution rotational spectroscopic study of methyl glycidate and all its singly substituted 13 C isotopologues of the most stable conformer using a broad-band chirped-pulse Fourier transform microwave (FTMW) and a narrow-band cavity FTMW spectrometer.…”

Section: ■ Introductionmentioning

confidence: 99%

Chirped-Pulse and Cavity-Based Fourier Transform Microwave Spectroscopy of a Chiral Epoxy Ester: Methyl Glycidate

et al. 2013

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Rotational spectra of a chiral epoxy ester, methyl glycidate, were measured using a chirped-pulse and a cavity-based Fourier transform microwave spectrometer. The two lowest energy conformers where the epoxy oxygen and the ester oxygen atoms are in the syn and anti relative orientation with respect to each other were identified experimentally. Spectra of four (13)C isotopologues of the lowest energy conformer of methyl glycidate were also measured and assigned. All of the observed rotational transitions are split into doublets due to the presence of the ester methyl internal rotor. The rotational constants and the internal rotation barrier height for the ester methyl group were determined for both conformers of methyl glycidate and for the four (13)C isotopologues of the most stable conformer. A value for the interconversion barrier between the two most stable conformers was estimated. Furthermore, comparison to strawberry aldehyde, a larger derivative of methyl glycidate, shows how the syn-anti conformational equilibrium shifts as a result of the additional bulky substituents at the epoxy ring and at the ester oxygen atom.

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