Reaction of volatile anaesthetic desflurane with chlorine atom. Theoretical investigation

In this work, the mechanism of the reaction between desflurane (CF3CHFOCHF2) and Cl was investigated at the CCSD(T)/CBS level of theory. The reaction between an anaesthetic and Cl is described by a three-step mechanism. The reaction channel where the hydrogen atom from the CHF group is abstracted is the most favorable. The CCSD(T)/CBS electronic energy calculated for this channel is 0.47 kcal mol−1. The CCSD(T)/CBS enthalpies of three channels range between 1.17 and 5.25 kcal mol−1, which indicates the endothermic processes. All the steps of the reaction studied are discussed in details.

Graphical abstractDownload high-res image (47KB)Download full-size imageHighlights► Reaction between desflurane and Cl was investigated at the CCSD(T)/CBS level. ► The reaction between an anaesthetic and Cl is described by a three-step mechanism. ► Three endothermic reaction channels were identified.