Abstract
The objective of this research is to provide a theoretical explanation of the thermal decomposition of the oxetan-3-one molecule. This process may proceed via at least two distinctive reaction pathways. One of them leads to the formation of ketene and formaldehyde and the other to oxirane and carbon monoxide. We examined, on the basis of multireference approaches, the reaction profiles of oxetan-3-one pyrolysis in terms of Gibb’s free energy. The geometries and thermodynamical parameters of the transition states were obtained and compared to the known experimental facts and calculations. We also show that as some transition states have broken spin-symmetry character in DFT calculations, incorporating multireference approaches seems to be necessary. On the basis of CASPT2 modelling we were able to explain the fundamental experimental finding that the reaction leading to oxirane and carbon monoxide becomes more and more pronounced in higher temperatures and rationalized in terms of entropic contributions.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call