Generation and structural characterization of aluminum cyanoacetylide.

Combined spectroscopy measurements and theoretical calculations bring to light a first investigation of a metallic cyanoacetylide, AlC3N, using laser ablation molecular beam Fourier transform microwave spectroscopy. This molecule was synthesized in a supersonic expansion by the reaction of aluminum vapour with C3N, 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.

[1]  J. Alonso,et al.  Tautomerism in neutral histidine. , 2014, Angewandte Chemie.

[2]  J. Alonso,et al.  Rotational spectrum of tryptophan. , 2014, The Journal of chemical physics.

[3]  J. Cernicharo,et al.  LABORATORY AND ASTRONOMICAL DISCOVERY OF HYDROMAGNESIUM ISOCYANIDE , 2013, 1309.0371.

[4]  V. Barone,et al.  Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment. , 2013, Journal of chemical theory and computation.

[5]  L. Ziurys,et al.  Gas-phase rotational spectroscopy of AlCCH (X∼1Σ+): A model system for organo-aluminum compounds , 2012 .

[6]  J. Cernicharo,et al.  LA-MB-FTMW spectroscopy of AlCCH and AgCCH with a discharge source , 2012 .

[7]  J. Cernicharo,et al.  Molecular abundances in the inner layers of IRC +10216 , 2012, 1204.4720.

[8]  L. Ziurys,et al.  DETECTION OF FeCN (X4Δi) IN IRC+10216: A NEW INTERSTELLAR MOLECULE , 2011 .

[9]  J. Cernicharo,et al.  IDENTIFICATION OF KCN IN IRC+10216: EVIDENCE FOR SELECTIVE CYANIDE CHEMISTRY , 2010 .

[10]  L. Ziurys,et al.  EXOTIC METAL MOLECULES IN OXYGEN-RICH ENVELOPES: DETECTION OF AlOH (X1Σ+) IN VY CANIS MAJORIS , 2010 .

[11]  L. Ziurys,et al.  MILLIMETER DETECTION OF AlO (X 2Σ+): METAL OXIDE CHEMISTRY IN THE ENVELOPE OF VY CANIS MAJORIS , 2009 .

[12]  J. López,et al.  Seven conformers of L-threonine in the gas phase: a LA-MB-FTMW study. , 2009, Physical chemistry chemical physics : PCCP.

[13]  J. Cernicharo,et al.  Detection of C5N− and Vibrationally Excited C6H in IRC +10216 , 2008, 0810.2729.

[14]  Mihály Kállay,et al.  Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory. , 2006, The Journal of chemical physics.

[15]  M. Heckert,et al.  Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations , 2005 .

[16]  J. Cernicharo,et al.  Detection of the SiNC radical in IRC+10216 , 2004 .

[17]  K. Walker,et al.  Laboratory microwave spectroscopy of aluminium cyanide , 1999 .

[18]  S. Petrie.  Metal-containing molecules: some new candidates for interstellar detection , 1999 .

[19]  J. Robinson,et al.  The millimeter-wave spectrum of AlNC: chemical trends in metal isocyanide molecules , 1997 .

[20]  S. Petrie.  Structural Trends in the Monocyanides of the Second-Row Metal Ions Na+, Mgm+ (m = 1, 2), and Aln+ (n = 1−3) , 1996 .

[21]  H. Schaefer,et al.  Spectroscopic constants and potential energy surfaces for the possible interstellar molecules A1NC and A1CN , 1995 .

[22]  J. Cernicharo,et al.  Detection of MgCN in IRC +10216: A New Metal-bearing Free Radical , 1995 .

[23]  T. Phillips,et al.  Exotic fluoride molecules in IRC +10216: Confirmation of AlF and searches for MgF and CaF , 1994 .

[24]  T. Steimle,et al.  Detection of Sodium Cyanide (NaCN) in IRC 10216 , 1994 .

[25]  K. Kawaguchi,et al.  Laboratory Spectroscopy of MgNC: The First Radioastronomical Identification of Mg-bearing Molecule , 1993 .

[26]  Herbert M. Pickett,et al.  The fitting and prediction of vibration-rotation spectra with spin interactions , 1991 .

[27]  R. Bader,et al.  A quantum theory of molecular structure and its applications , 1991 .

[28]  E. Herbst.  The chemistry of interstellar space , 1990 .

[29]  M. Head‐Gordon,et al.  A fifth-order perturbation comparison of electron correlation theories , 1989 .

[30]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[31]  P. Thaddeus,et al.  Detection of HC11N in the Cold Dust Cloud TMC-1 , 1985, astro-ph/9704233.

[32]  J. Muenter,et al.  Molecular beam electric resonance study of the ground and excited states of cyanoacetylene , 1985 .

[33]  Elfi Kraka,et al.  Chemical Bonds without Bonding Electron Density — Does the Difference Electron‐Density Analysis Suffice for a Description of the Chemical Bond? , 1984 .

[34]  M. Plesset,et al.  Note on an Approximation Treatment for Many-Electron Systems , 1934 .

[35]  J. L. Highberger,et al.  More Metal Cyanide Species: Detection of AlNC (X 1Σ+) toward IRC +10216 , 2001 .

[36]  D. Dyrssen,et al.  Unsaturated Hydrogen-Free Halogeno Cyano Compounds. II. Synthesis and General Properties of Bromocyanoacetylene. , 1963 .