The unusual neutral OCOCO and possible charged analogues. A theoretical investigation
Abstract
Calculations at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31+G(d) level of theory indicate that singlet neutral OCOCO is unstable with respect to dissociation to CO2 and CO. In contrast, triplet OCOCO is a stable species provided it can be formed with excess energy of less than 41 kJ mol−1 [the process 3OCOCO →
1CO +
3CO2 is endothermic by only 9 kJ mol−1, but the barrier for this process is 41 kJ mol−1]. Triplet OCOCO is not accessible by one-electron