A combined crossed molecular beam and ab initio study of the reactions C2(X1Σg+, a3Πu) + C2H4 → n-C4H3(X2A′) + H(2S1/2) Article

Balucani, N, Mebel, AM, Lee, YT et al. (2001). A combined crossed molecular beam and ab initio study of the reactions C2(X1Σg+, a3Πu) + C2H4 → n-C4H3(X2A′) + H(2S1/2) . JOURNAL OF PHYSICAL CHEMISTRY A, 105(43),

cited authors

  • Balucani, N; Mebel, AM; Lee, YT; Kaiser, RI

authors

abstract

  • The reactions of the dicarbon cluster C2 in the 1Σg+ singlet ground state and 3Πu triplet state with the simplest alkene ethylene, C2H4, were unraveled under single collision conditions using the crossed molecular beam method with mass spectrometric detection. Our experimental data revealed the presence of a C2 versus H substitution pathway leading to C4H3 isomer(s) via bound C4H4 intermediates. The crossed beam results were combined with ab initio electronic structure calculations of the relevant stationary points which disclose that the formation of the n-C4H3 (X2A′) product can take place through different reaction pathways via three-and four-membered ring structures. Based on electronic structure and RRKM calculations, the cyclobutyne molecule in its triplet electronic state should be a key intermediate in the C2(a3Πu) reaction. © 2001 American Chemical Society.

publication date

  • November 1, 2001

published in

volume

  • 105

issue

  • 43