Theoretical investigation of atmospheric chemistry of volatile anaesthetic sevoflurane: reactions with the OH radicals and atmospheric fate of the alkoxy radical (CF₃)₂CHOCHFO: thermal decomposition vs. oxidation

Abstract

Reaction profile (kcal mol−1) for (CF3)2CHOCHFO radical at the M06-2X/6-311++G(d,p) level.

Theoretical Study on the Reactions of (CF3)2CFOCH3 + OH/Cl and Reaction of (CF3)2CFOCHO with Cl Atom

“…It is interesting to note that the OH radical with some HFEs in rate constants are in this order: kCF 3 CH 2 OCH 3 > k(CF 3 ) 2 CHOCH 3 > kCF 3 CHFOCH 3 > k(CF 3 ) 2 CFOCH 3 . 21,27,49 From the above comparison, the results suggest that −CF 3 group substitution results in a greater decrease than F-substitution in the reactivity trend. With Cl + HFEs as criterion, kCF 3 CH 2 OCH 3 > kCF 3 CHFO-CH 3 > k(CF 3 ) 2 CFOCH 3 .…”

Theoretical studies on atmospheric chemistry of (CF3)2C(OH)CH3: Kinetics, mechanism and thermochemistry of gas phase reactions with OH radicals

“…Radiative forcing efficiency can be measured by combining the IR absorption cross section and the instantaneous radiative forcing per unit cross section per wave number [26,27]. Our previous papers [24,28] describe the methodology for calculating GWP of a species using quantum chemical methods, and therefore the same is not repeated here.…”

First Experimental and Theoretical Kinetic Study of the Reaction of 4‐Hydroxy‐4‐methyl 2‐pentanone as a Function of Temperature

“…As shown in Table , this reaction channel is exothermic and exergonic with = –11.21 kcal mol –1 and = –13.85 kcal mol –1 at the B3LYP level of theory. From the earlier studies , it is well observed that early transition state exhibits exothermic nature of the reaction. Pathway 2: H‐atom abstraction from theCH 3 group in α position with respect to the carbonyl group . The H‐atom abstraction from the –CH 3 group in α position with respect to the carbonyl group proceeds through transition state TS2 to form a product complex (PC2).…”