کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5382571 | 1504943 | 2013 | 7 صفحه PDF | دانلود رایگان |
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 molâ1. The CCSD(T)/CBS enthalpies of three channels range between 1.17 and 5.25 kcal molâ1, which indicates the endothermic processes. All the steps of the reaction studied are discussed in details.
47Highlights⺠Reaction between desflurane and Cl was investigated at the CCSD(T)/CBS level. ⺠The reaction between an anaesthetic and Cl is described by a three-step mechanism. ⺠Three endothermic reaction channels were identified.
Journal: Chemical Physics Letters - Volume 555, 3 January 2013, Pages 72-78