Rotational spectrum of CH2DCN and structure of methyl cyanide

Guennec, M. Le; Wlodarczak, G.; Burie, J.; Demaison, J.

doi:10.1016/0022-2852(92)90210-f

Cited by 50 publications

(42 citation statements)

References 87 publications

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“…With increasing values of J in the fit it was increasingly difficult to fit the data within experimental uncertainties. It turned out that omission of one of the two very weak K = 2 ↔ 1 transitions reported by Le Guennec et al (1992) yielded satisfactory fits. Moreover, if one of these transitions was weighted out it appeared as if a 1 MHz typographical error may have occured for the other transition.…”

Section: Ch 2 Dcnmentioning

confidence: 95%

“…Cazzoli & Puzzarini (2006) reviewed the investigations for the main isotopic species and performed high resolution, high accuracy measurements up to 1.2 THz. Pearson & Müller (1996) analogously presented data up to 607 GHz for the singly substituted 13 C isotopomers as well as for the species with 15 N. Le Guennec et al (1992) built on the very small data set for CH 2 DCN by measuring an isotopically enriched sample up to 471 GHz. Finally, there has been only one report on the isotopolog with two 13 C which was restricted to frequencies up to 72 GHz (Tam et al 1988).…”

Section: Introductionmentioning

confidence: 99%

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Rotational spectra of isotopic species of methyl cyanide, CH₃CN, in their ground vibrational states up to terahertz frequencies

Müller¹,

Drouin

Pearson

2009

A&A

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Context. Methyl cyanide is an important trace molecule in star-forming regions. It is one of the more common molecules used to derive kinetic temperatures in such sources. Aims. As preparatory work for Herschel, SOFIA, and in particular ALMA we want to improve the rest frequencies of the main as well as minor isotopologs of methyl cyanide. Methods. The laboratory rotational spectrum of methyl cyanide in natural isotopic composition has been recorded up to 1.63 THz. Results. Transitions with good signal-to-noise ratio could be identified for CH 3 CN, 13 CH 3 CN, CH 13 3 CN, CH 3 C 15 N, CH 2 DCN, and 13 CH 13 3 CN in their ground vibrational states up to about 1.2 THz. The main isotopic species could be identified even in the highest frequency spectral recordings around 1.6 THz. The highest J quantum numbers included in the fit are 64 for 13 CH 13 3 CN and 89 for the main isotopic species. Greatly improved spectroscopic parameters have been obtained by fitting the present data together with previously reported transition frequencies.Conclusions. The present data will be helpful to identify isotopologs of methyl cyanide in the higher frequency bands of instruments such as the recently launched Herschel satellite, the upcoming airplane mission SOFIA or the radio telescope array ALMA.

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Section: Ch 2 Dcnmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Rotational spectra of isotopic species of methyl cyanide, CH₃CN, in their ground vibrational states up to terahertz frequencies

Müller¹,

Drouin

Pearson

2009

A&A

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“…3.3. The D K parameter was determined, and its value (2.22 MHz) is bigger than the 1.97 MHz fixed by Müller et al (2009) and also than the 1.83 MHz obtained by Le Guennec et al (1992). The higher order K-dependent parameters, such as H K and L K were not determined reliably by the limited number of b-type transitions we identified.…”

Section: Ch 2 Dcnmentioning

confidence: 60%

“…Besides the measurements of the authors (10 lines recorded in Cologne and 109 lines at JPL), the previous data set contained data from Thomas et al (1955) and from Le Guennec et al (1992). We decided to measure all possible transitions, so we remeasured lines already cited in the previous work that were within our frequency scans.…”

Section: Ch 2 Dcnmentioning

confidence: 99%

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Extension of the millimeter- and submillimeter-wave spectral databases of deuterated methyl cyanides (CH₂DCN and CHD₂CN)

Nguyen

Walters

Margulès

et al. 2013

A&A

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Context. The study of deuterated abundant molecules is recognized as important in understanding molecular complexity in starforming regions. Aims. We seek to assign the laboratory millimeter and submillimeter wave rotational spectra of the CHD 2 CN and CH 2 DCN deuterated isotopologues of methyl cyanide over a wide frequency range in order to provide precise spectral predictions for observations. Methods. Using the solid-state submillimeter-wave spectrometer in Lille, we measured and assigned 723 new lines for CHD 2 CN and 307 new lines for CH 2 DCN. The observed rotational transition frequencies were fitted with the ASFIT program to determine the spectroscopic parameters. The prediction of transition frequencies was performed using the SPCAT program. Results. Measurements for both isotoplogues were taken up to 945 GHz and are made available at the CDS. For CHD 2 CN this is significantly higher than the previous range of measurement up to 40 GHz. For CH 2 DCN many more lines of high K a have been measured than previously. Conclusions. Our work confirms the recent analysis for CHD 2 CN given in the CDMS database and extends the number of determined molecular parameters from 10 to 19. For CH 2 DCN, 3 new parameters including D K have been determined, and the uncertainty on parameters has been decreased by a factor of approximately 2. For both isotopologues the measured data show shifts in the frequency of some high K a transitions that are attributed to interactions with a low-lying vibrational state. The availability of more directly measured data and the increase in confidence of the predictions to higher quantum numbers and frequencies will be helpful for the radio astronomical detection of deuterated isotopologues of methyl cyanide in the interstellar medium.

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Gold(I) and Gold(III) Trifluoromethyl Derivatives

Martínez-Salvador

Falvello

Martín

et al. 2013

Chemistry A European J

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Trifluoromethylation of AuCl3 by using the Me3 SiCF3 /CsF system in THF and in the presence of [PPh4 ]Br proceeds with partial reduction, yielding a mixture of [PPh4 ][Au(I) (CF3 )2 ] (1') and [PPh4 ][Au(III) (CF3 )4 ] (2') that can be adequately separated. An efficient method for the high-yield synthesis of 1' is also described. The molecular geometries of the homoleptic anions [Au(I) (CF3 )2 ](-) and [Au(III) (CF3 )4 ](-) in their salts 1' and [NBu4 ][Au(III) (CF3 )4 ] (2) have been established by X-ray diffraction methods. Compound 1' oxidatively adds halogens, X2 , furnishing [PPh4 ][Au(III) (CF3 )2 X2 ] (X=Cl (3), Br (4), I (5)), which are assigned a trans stereochemistry. Attempts to activate CF bonds in the gold(III) derivative 2' by reaction with Lewis acids under different conditions either failed or only gave complex mixtures. On the other hand, treatment of the gold(I) derivative 1' with BF3 ⋅OEt2 under mild conditions cleanly afforded the carbonyl derivative [Au(I) (CF3 )(CO)] (6), which can be isolated as an extremely moisture-sensitive light yellow crystalline solid. In the solid state, each linear F3 C-Au-CO molecule weakly interacts with three symmetry-related neighbors yielding an extended 3D network of aurophilic interactions (Au⋅⋅⋅Au=345.9(1) pm). The high $\tilde \nu $CO value (2194 cm(-1) in the solid state and 2180 cm(-1) in CH2 Cl2 solution) denotes that CO is acting as a mainly σ-donor ligand and confirms the role of the CF3 group as an electron-withdrawing ligand in organometallic chemistry. Compound 6 can be considered as a convenient synthon of the "Au(I) (CF3 )" fragment, as it reacts with a number of neutral ligands L, giving rise to the corresponding [Au(I) (CF3 )(L)] compounds (L=CNtBu (7), NCMe (8), py (9), tht (10)).

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Rotational spectrum of CH2DCN and structure of methyl cyanide

Cited by 50 publications

References 87 publications

Rotational spectra of isotopic species of methyl cyanide, CH₃CN, in their ground vibrational states up to terahertz frequencies

Rotational spectra of isotopic species of methyl cyanide, CH₃CN, in their ground vibrational states up to terahertz frequencies

Extension of the millimeter- and submillimeter-wave spectral databases of deuterated methyl cyanides (CH₂DCN and CHD₂CN)

Gold(I) and Gold(III) Trifluoromethyl Derivatives

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Rotational spectrum of CH2DCN and structure of methyl cyanide

Cited by 50 publications

References 87 publications

Rotational spectra of isotopic species of methyl cyanide, CH3CN, in their ground vibrational states up to terahertz frequencies

Rotational spectra of isotopic species of methyl cyanide, CH3CN, in their ground vibrational states up to terahertz frequencies

Extension of the millimeter- and submillimeter-wave spectral databases of deuterated methyl cyanides (CH2DCN and CHD2CN)

Gold(I) and Gold(III) Trifluoromethyl Derivatives

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Product

Resources

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Rotational spectra of isotopic species of methyl cyanide, CH₃CN, in their ground vibrational states up to terahertz frequencies

Rotational spectra of isotopic species of methyl cyanide, CH₃CN, in their ground vibrational states up to terahertz frequencies

Extension of the millimeter- and submillimeter-wave spectral databases of deuterated methyl cyanides (CH₂DCN and CHD₂CN)