Thermochemistry and Structures of CoC3H6+: Metallacycle and Metal-Alkene Isomers

Probing the [CoC3H8]+Potential Energy Surface: A Detailed Guided-Ion Beam Study

“…At about 2 eV, the cross section increases more rapidly, a result that can be attributed to CID of the ground state Co + (C 3 H 6 ) complex. 29 The apparent threshold observed differs from the 1.82 eV endothermicity because of the kinetic energy distributions of the reactants. The Co + cross section from the Co + (propene) + Xe CID reaction rises more rapidly than that from reaction 26, a common observation for a light vs heavy target gas.…”

“…Further, the magnitude and shape of this part of the cross section are comparable to low-energy features observed in our studies of Co + (C 2 H 4 ) + Xe and D 2 , 28 and Co + (C 3 H 6 ) + Xe. 29 In the latter system, where formation of propane is impossible, the Co + (C 3 H 6 ) complex was made by adding propene, cyclopropane, or cyclobutanone to the flow tube. 29 We also generated Co + (C 3 H 6 ) by adding propane to the flow tube, and again observed similar results.…”

“…29 In the latter system, where formation of propane is impossible, the Co + (C 3 H 6 ) complex was made by adding propene, cyclopropane, or cyclobutanone to the flow tube. 29 We also generated Co + (C 3 H 6 ) by adding propane to the flow tube, and again observed similar results. For each method of preparation, the low-energy tail in the Co + (C 3 H 6 ) CID cross section had a similar magnitude and threshold to that observed here.…”

“…In the case of the Co + + C 3 H 8 reaction, the thresholds are modeled assuming that 99.7% of the Co + ions are in the a 3 F ground state (85.0% in the J ) 4 spin-orbit level; 12.0% in J ) 3; 2.7% in J ) 2) and 0.3% are in the a 5 F first excited state, corresponding to a temperature of 800 K, as determined in previous experiments. 29 No information regarding the explicit distribution of spin-orbit levels is available either in previous or the present work. Because the average electronic excitation at 800 K is only 0.02 eV, any uncertainties in this distribution are unlikely to affect the thermochemistry reported here outside the error limits provided.…”

The most reactive third-row transition metal: Guided ion beam and theoretical studies of the activation of methane by Ir+

“…Generally, these conditions have been found to thermalize the ions, thereby producing atomic ions in their ground electronic state. For example, on the basis of comparisons to a surface ionization source, the DC/FT source was found to generate Sc + [34], Fe + [35], Co + [36], Ni + [37], Ru + [38], Rh + [38], and Pd + [38] ions with an average electronic temperature of 700 ± 400 K, and Y + , Zr + , Nb + , and Mo + ions with an average electronic temperature of 300 ± 100 K [39]. The populations of Ir + ions created under such conditions have been discussed in a previous paper [57], and rely on energies taken from spectroscopic work of Van Kleef and Metsch [40].…”