Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane — a CCSD(T), MR-AQCC and DFT investigation

Theoretical study for ozonolysis of 1,3-butadiene

“…Our choice of CCSD(T)/6-311G(d,p) is primarily motivated by its good performance for the ozonolysis of ethene [45][46][47][48][49][50]. For example, Cremer et al's results have shown that the inclusion of polarization function in the basis set is crucial to generate accurate energies of the primary ozonide [45].…”

A Multidimensional Study of the Reaction CH2I+O2: Products and Atmospheric Implications

“…Formaldehyde carbonyl oxide is highly unstable and largely isomerises to dioxirane. [35] In turn, dioxirane is also unstable at room temperature [36] and decomposes to formic acid, HCO, OH, CO 2 , H 2 , CO and H 2 O. [37] No decomposition products of dioxirane were reported in the studies of Cotter et al [16] or Eskola et al, [18] although Aplincourt et al [35] have predicted that an electronic transition for formaldehyde carbonyl oxide occurs at a wavelength of either 334 nm or 435 nm (depending on the level of theory used).…”

4-Oxo-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene—A Highly Electrophilic Triplet Carbene

“…For example, the electronic situations in carbene 1 and carbonyl oxide 5 are comparable, so the fluorination effects in both compounds are similar, a fact reflected by oxygenation energies of À 50.3 and À 52.4 kcal mol À1 for 1 a and 1 b, respectively ( Table 6). The formation of dioxirane 6 is an exothermic process, although less than for the parent carbonyl oxide [38] since stereoconjugation in 6 between the a 2 -symmetric orbitals of the dioxirane ring (p*(OO)) and the sixmembered ring (p 2 ) leads to 4-electron destabilizing effects. Since the inductive effects of the F substituents lowers the energy of the p 2 orbital, the 4-electron effects are reduced and the formation of 6 b becomes more exothermic than that of 6 a.…”