Cyanoketene: the microwave spectrum and structure of an unstable molecule

Hahn, M. Y.; Bodenseh, H. K.; Ferner, M.

doi:10.1016/j.jms.2003.10.010

Cited by 6 publications

(17 citation statements)

References 34 publications

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“…This bonding model appears to be a good approximation even for phenyl cyanide, since g = À0.080 [39] is also fairly close to zero. The principal quadrupole tensors of acetyl cyanide, cyanoketene, and cyanocyclopropenylidene display larger deviations from cylindrical symmetry with g values of about 0.19 [44], À0.37 [41], and 0.38 [42], respectively. As mentioned above, the value of cyanoketene is somewhat more uncertain.…”

Section: Discussionmentioning

confidence: 94%

“…The situation for cyanoketene, v z % À3.94 MHz [41], is uncertain not only because of the large error bar, but also because small deviations from the assumed position of the z-axis may have a substantial effect on the v x and v z values because the CN bond is bent far away from all axes. Cyanocyclopropenylidene, in which the z-axis essentially agrees with the a-axis, and thus v z = À4.495 MHz [42], and hydrogen cyanide, v z = À4.7078 MHz [43], have larger values.…”

Section: Discussionmentioning

confidence: 99%

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Rotational spectroscopy, dipole moment and 14N nuclear hyperfine structure of iso-propyl cyanide

Müller

Coutens

Walters

et al. 2011

Journal of Molecular Spectroscopy

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a b s t r a c tRotational transitions of iso-propyl cyanide, (CH 3 ) 2 CHCN, also known as iso-butyronitrile, were recorded using long-path absorption spectroscopy in selected regions between 37 and 600 GHz. Further measurements were carried out between 6 and 20 GHz employing Fourier transform microwave (FTMW) spectroscopy on a pulsed molecular supersonic jet. The observed transitions reach J and K a quantum numbers of 103 and 59, respectively, and yield accurate rotational constants as well as distortion parameters up to eighth order. The 14 N nuclear hyperfine splitting was resolved in particular by FTMW spectroscopy yielding spin-rotation parameters as well as very accurate quadrupole coupling terms. In addition, Stark effect measurements were carried out in the microwave region to obtain a largely revised c-dipole moment component and to improve the a-component. The hyperfine coupling and dipole moment values are compared with values for related molecules both from experiment and from quantum chemical calculations.

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Section: Discussionmentioning

confidence: 94%

Section: Discussionmentioning

confidence: 99%

Rotational spectroscopy, dipole moment and 14N nuclear hyperfine structure of iso-propyl cyanide

Müller

Coutens

Walters

et al. 2011

Journal of Molecular Spectroscopy

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“…The first paper on the rotational spectra of cyanoketene was published by Hahn et al (2004). The spectra of the parent molecule were measured in the centimeter-wave domain up to 60 GHz.…”

Section: Analysis Of the Spectramentioning

confidence: 99%

“…The planarity of the molecule was confirmed and the nuclear quadrupole coupling of 14 N was also measured. Using Stark spectroscopy, Hahn et al (2004) was able to determine accurate values of the dipole moment (µ a 2.844 D and µ b = 2.112 D), finding that it is usually large due to a CN group. This causes dense and intense rotational spectra in the millimeter and submillimeter wave range.…”

Section: Analysis Of the Spectramentioning

confidence: 99%

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Millimeter wave spectroscopy of cyanoketene (NC–CH=C=O) and an observational search in the ISM

Margulès

McGuire

Motiyenko

et al. 2020

A&A

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Context. Ketene was detected in the interstellar medium (ISM) in 1977. Until now, only one derivative, the ketenyl radical, has been observed in this medium. Due to its large dipole moment value, cynaoketene is one of the best candidates for possible ketene derivative detection. Aims. To date, the measurements of the rotational spectra have been limited to 60 GHz. The extrapolation of the prediction in the millimeter wave domain is inaccurate and does not permit an unambiguous detection. Methods. The rotational spectra were re-investigated up to 330 GHz. Using the new prediction cyanoketene was sought after in a variety of astronomical sources: NGS 63341, SgrB2(N), and ASAI sources. Results. A total of 1594 transitions were newly assigned and fitted together with those from previous studies, reaching quantum numbers up to J = 82 and Ka = 24. Watson’s asymmetric top Hamiltonian in the Ir representation was used for the analysis; both reductions A and S were tested. Logically, the S reduction gave the best results confirming that the molecule is very close to the prolate limit. Cynaoketene was not found in ISM; upper limits to the column density were derived in each source.

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257 C3HNO 3-Oxo-2-propenenitrile

Demaison¹

2011

Asymmetric Top Molecules. Part 2

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Cyanoketene: the microwave spectrum and structure of an unstable molecule

Cited by 6 publications

References 34 publications

Rotational spectroscopy, dipole moment and 14N nuclear hyperfine structure of iso-propyl cyanide

Rotational spectroscopy, dipole moment and 14N nuclear hyperfine structure of iso-propyl cyanide

Millimeter wave spectroscopy of cyanoketene (NC–CH=C=O) and an observational search in the ISM

257 C3HNO 3-Oxo-2-propenenitrile

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