A computational perspective on mechanism and kinetics of the reactions of CF3C(O)OCH2CF3 with OH radicals and Cl atoms at 298K

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

“…Zhao and Truhlar 28 recently developed the M06 family of local (M06-L) and hybrid (M06, M06-2X) meta-GGA functionals that show promising performance in the kinetic and thermodynamic calculations without the need of refining the energies by post Hartree-Fock methods, and these functionals have been applied successfully in the recent studies. [29][30][31][32][33][34][35] The formation of pre-and post-reactive complexes along the entry and exit of each reaction channel has been observed. Hessian calculations for obtaining the vibrational frequencies were performed at the same level of theory as that for the geometry optimization to check whether the optimized geometrical structure is an energy minimum (with no imaginary frequency) or TS (with one and only one imaginary frequency).…”

New insights in atmospheric acid-catalyzed gas phase hydrolysis of formaldehyde: a theoretical study

“…The M06-2X functional has been shown to be sufficiently reliable for predicting geometries and frequencies of the stationary points in the literature. 19,46,47 Furthermore, intrinsic reaction coordinate (IRC) calculations 48 are also carried out to unambiguously verify that the given transition state connects with the desired reactants and products. To rene the relative energies of the various stationary points, high level single-point energy calculations are executed using the CCSD(T)-F12A theoretical method 49,50 with the VTZ-F12 basis set, 51 based on the M06-2X/6-311++G(d,p) optimized geometries, which is done using the Molpro soware.…”

Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K

“…Therefore, it is necessary to understand the chemistry of fluorinated esters in the atmosphere in order to assess the environmental acceptability of HFEs as a plausible replacement for chlorofluorocarbons. The reaction mechanisms of FESs with atmospheric oxidants have been studied extensively both experimentally [20][21][22][23][24][25] and theoretically [26][27][28][29][30][31][32] and continue to receive considerable attention. FESs absorb strongly in the earthly infrared (IR) radiation region of 800-1,200 cm −1 .…”