LA-MB-FTMW spectroscopy of AlCCH and AgCCH with a discharge source

Cabezas, Carlos; Mata, Santiago; Daly, Adam M.; Martín, Agustín; Alonso, José L.; Cernicharo, J.

doi:10.1016/j.jms.2012.07.003

Cited by 17 publications

(29 citation statements)

References 21 publications

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“…This value can be compared with those for other aluminum containing species to gain some insights about the bonding properties of Al-C union. The quadrupole constant of AlCCCN lies between those for AlCCH (−42.3917 (65) MHz) 21 and AlCN (−37.2225 (29) MHz). 33 These numbers suggest that the bond Al-C in AlCCCN is not as covalent as AlCCH and presents some ionic character like in the AlCN system.…”

Section: Resultsmentioning

confidence: 86%

“…After an adequate delay, a laser pulse hits the metal rod, vaporizing the solid and producing plasma which trigger the chemical reactions in the precursor mixture. 21 Immediately, the resulting products are supersonically expanded between the two mirrors of the Fabry–Pérot resonator and then a microwave pulse (0.3 μ s) is applied, producing the macroscopic polarization of the species in the jet. Once the excitation ceases, molecular relaxation gives rise to a transient emission signal (free induction decay) at microwave frequencies, which is captured in the time domain.…”

Section: Methodsmentioning

confidence: 99%

“… a Reference 21. b Reference 37. c This work. d Theoretical value of this work. e Reference 33. f Theoretical value from Ref. 35. …”

Section: Figmentioning

confidence: 99%

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Generation and structural characterization of aluminum cyanoacetylide

Cabezas

Barrientos

Largo

et al. 2014

The Journal of Chemical Physics

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Combined spectroscopy measurements and theoretical calculations bring to light a first investigation of a metallic cyanoacetylide, AlC 3 N, using laser ablation molecular beam Fourier transform microwave spectroscopy. This molecule was synthesized in a supersonic expansion by the reaction of aluminum vapour with C 3 N, produced from solid aluminum rods and BrCCCN in a newly constructed ablation-heating nozzle device. A set of accurate rotational and 27 Al and 14 N nuclear quadrupole coupling constants have been determined from the analysis of the rotational spectrum and compared with those predicted in a high-level ab initio study, conducting to the assignment of the observed species to linear AlCCCN. We have searched for this species towards the carbon-rich evolved star IRC + 10216 but only an upper limit to its abundance has been obtained. © 2014 AIP Publishing LLC. [http://dx

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Section: Resultsmentioning

confidence: 86%

Section: Methodsmentioning

confidence: 99%

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Generation and structural characterization of aluminum cyanoacetylide

Cabezas

Barrientos

Largo

et al. 2014

The Journal of Chemical Physics

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“…Briefly, the sequence of an experimental cycle starts with a gas pulse of the mixing carrier gas (typically 450 µs). After an adequate delay, a laser pulse hits the metal rod producing the vaporization of the solid and the chemical reaction in the precursors mixture (Cabezas et al 2012). Immediately, the resulting products are supersonically expanded between the two mirrors of the Fabry-Pèrot resonator and then a microwave pulse (≃0.3 µs) is applied, producing the macroscopic polarization of the species in the jet.…”

Section: Laboratory Characterization Of Hmgncmentioning

confidence: 99%

Laboratory and Astronomical Discovery of Hydromagnesium Isocyanide

Cabezas¹

2014

Proceedings of the 69th International Symposium on Molecular Spectroscopy

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We report on the detection of hydromagnesium isocyanide, HMgNC, in the laboratory and in the carbon rich evolved star IRC+10216. The J=1-0 and J=2-1 lines were observed in our microwave laboratory equipment in Valladolid with a spectral accuracy of 3 KHz. The hyperfine structure produced by the Nitrogen atom was resolved for both transitions. The derived rotational constants from the laboratory data are B 0 =5481.4333 (6) We have derived a column density for HMgNC of (6±2)×10 11 cm −2 . From the observed line profiles the molecule have to be produced produced in the layer where other metal-isocyanides have been already found in this source. The abundance ratio between MgNC and its hydrogenated variety, HMgNC, is ≃20.

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“…Terrestrial gas phase experimental data exists for a handful of d‐block MCCH molecules. The Ziurys group (CrCCH, CuCCH, ZnCCH), Morse group (CrCCH, NiCCH, CuCCH), and Cernicharo, Alonso, and coworkers (AgCCH) have produced experimental gas phase data using high‐resolution, rotational spectroscopy. The Wang group has characterized FeCCH using anion photoelectron spectroscopy .…”

Section: Introductionmentioning

confidence: 99%

Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn)

Dickerson

DeYonker

2016

Int J of Quantum Chemistry

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The physical properties of gas phase metal monoacetylide (MCCH, where M = Sc–Zn) molecules have been evaluated with coupled cluster theory and multireference configuration interaction. Metal monoacetylides are isovalent to well‐studied metal monocyanides (MCN) and metal monoisocyanides (MNC), which suggests the MCCH series will have similar electronic structure. Some of the MCCH molecules, such as ScCCH, FeCCH, and CoCCH share a trait with their isoelectronic MCN/MNC counterparts: profound multireference character and low‐lying excited electronic states. Also like the MCN/MNC molecules, the MCCH species have rather large ligand dissociation energies. Due to the prevalence of CnH polyyne molecules discovered in the interstellar medium, members of the MCCH series likely exist as relevant astrochemicals and could be involved in prebiotic reactions.

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LA-MB-FTMW spectroscopy of AlCCH and AgCCH with a discharge source

Cited by 17 publications

References 21 publications

Generation and structural characterization of aluminum cyanoacetylide

Generation and structural characterization of aluminum cyanoacetylide

Laboratory and Astronomical Discovery of Hydromagnesium Isocyanide

Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn)

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