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- W3199314549 abstract "In the present work, the considered hydrogen abstraction (HAT) reactions of CCl3H molecule driven by three different small anions MOâ (M = Be, B, and Al) have been investigated using electronic structure calculations. While full geometry optimizations were operated to locate all of the relevant stationary points using the DFT-BHandHLYP/aug-cc-pVTZ level, the potential-energy profiles were constructed using the coupled-cluster theory with extrapolation to complete basis set CCSD(T)/CBS. Our theoretical findings suggest that the most favored pathway determined for the HAT reactions mainly stems from the MOâ type, namely, for facilitating the HAT pathway the B atom is predicted to be an inherent key in the BOâ-reaction whereas it becomes O atom in both BeOâ- and AlOâ-reactions. Of the three favored pathways obtained here, the activations of the CCl3H in the presence of both BeOâ and AlOâ anions are significantly efficient, in which the energy barrier for the cleavage of the C-H bond with the assistance of BeOâ was to be relatively low. Again, through the transition state theory the rate constants at 298-1000 K are also evaluated for the most favored HAT reactions studied here, indicating the lower the temperature, the faster the BOâ chemical reaction." @default.
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- W3199314549 date "2021-09-01" @default.
- W3199314549 modified "2023-10-04" @default.
- W3199314549 title "COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL" @default.
- W3199314549 doi "https://doi.org/10.4067/s0717-97072021000305273" @default.
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