Marcin Gronowski

Computational Chemistry

rainbow

PROSPECTS FOR THE DETECTION OF INTERSTELLAR CYANOVINYLIDENE

Prospects for the presence and detection of interstellar cyanovinylidene, CC(H)CN, a Y-shaped isomer of cyanoacetylene, are discussed. It is proposed that CC(H)CN can arise in interstellar clouds as one of the HC3NH+ + e– dissociative recombination products, by rearrangements of the neutral chain radical HC3NH into branched species HCCC(H)N, CC(H)C(H)N, and/or HCC(H)CN, and by the subsequent elimination of a hydrogen atom. It is deduced that the abundance of cyanovinylidene in molecular clouds should be confined between the abundances of its chain isomers HNCCC and HCNCC. Quantum chemical predictions regarding cyanovinylidene geometry, ground-state rotational constants, centrifugal distortion constants, spin-orbit coupling, IR absorption spectroscopy, and electric dipole moment are given. The spectroscopically observed molecules formyl cyanide, NC2(H)O, and propynal, HC3(H)O, with structures qualitatively resembling cyanovinylidene, served to prove the adequacy of the calculational procedures employed.
Full text: Astrophys. J. 701 (2009) 488

Tags: , , , , , ,

Comments are closed.