The nature of C10H2+ in mass spectra of polynuclear aromatic hydrocarbons

Electronic Gas-Phase Spectrum of the Pentaacetylene Cation

“…This value is higher than that in previous experiments (e.g., ref ) and a direct consequence of measuring closer to the slit nozzle orifice; further downstream the shoulder at lower energy disappears and only the A 2 Π 3/2 −X 2 Π 3/2 band is observed. The ground-state rotational constant B ‘ ‘ = 0.009 88 cm -1 is calculated from a recent ab initio density functional theory geometry optimization that gives H−C1 = 1.068 Å, C1−C2 = 1.219 Å, C2−C3 = 1.330 Å, C3−C4 = 1.240 Å, C4−C5 = 1.311 Å, and C5−C6 = 1.246 Å, reflecting a single−triple bond alternation . A good simulation is obtained for an origin band value of T 0 = 12 260.4(5) cm -1 , blue-shifted 117 cm -1 with respect to the matrix value and with excited-state values A ‘ = −28 cm -1 (i.e., Δ A = 3 cm -1 ) and B ‘ = 0.009 82 cm -1 .…”

“…6 Little is known on the next member in the series, the pentaacetylene cation HC 10 H + . Density functional theory calculations 7 and ion chromatography 8 predict a linear structure. It was shown that HC 10 H + is formed in an ion trap upon collision activated processes on polycyclic aromatic hydrocarbons.…”

Aromatic C–C Bond Cleavage in a Curved π-System of Aminocorannulene

“…On the other hand, the C–C bond cleavage reactions may also be achieved through an oxygen-associated insertion and then a collapse or rearrangements of the unstable oxidized intermediate to provide various bond cleavage products, depending on the reaction conditions. , Such reactions suffer often from product variation as well as the problematic reaction selectivity. Other rare, nonselective C–C bond cleavages include those occurring in biotic, photochemical, or extreme environments and the controlled reactions taking place under metal- and oxidant-free conductions are still unprecedented.…”

“…2,7 Such reactions suffer often from product variation as well as the problematic reaction selectivity. Other rare, nonselective C−C bond cleavages include those occurring in biotic, 21 photochemical, 22 or extreme 23 environments and the controlled reactions taking place under metaland oxidant-free conductions are still unprecedented.…”