We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL<sub>3</sub>H BY SMALL OXYGEN-CONTAINING ANIONS MO<sup>-</sup> WITH M = BE, B, AND AL.
- Authors
LIANG JUNXI; ZHANG FUPENG; DUAN YU; BAI JUN; SU QIONG; LI ZHENHUA; ZHANG LILI
- Abstract
In the present work, the considered hydrogen abstraction (HAT) reactions of CCl3H molecule driven by three different small anions MO- (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 MO- type, namely, for facilitating the HAT pathway the B atom is predicted to be an inherent key in the BO-reaction whereas it becomes O atom in both BeO- and AlO-reactions. Of the three favored pathways obtained here, the activations of the CCl3H in the presence of both BeO- and AlO- anions are significantly efficient, in which the energy barrier for the cleavage of the C-H bond with the assistance of BeO- 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 BO- chemical reaction.
- Subjects
HYDROGEN; ABSTRACTION reactions; ANIONS; ELECTRONIC structure; POTENTIAL energy
- Publication
Journal of the Chilean Chemical Society, 2021, Vol 66, Issue 3, p5273
- ISSN
0717-9324
- Publication type
Article