Rational Design to Activate Tetrafluoromethane by Two-Coordinate Borinium

The activation of tetrafluoromethane (CF4) is quite challenging. The current methods have a high decomposition rate but are expensive, and therefore, their widespread use is limited. Here, inspired by the successful C-F activation within saturated fluorocarbons, we have designed a rational approach based on two-coordinate borinium for activating CF4 using density functional theory (DFT) calculations. Our calculations predict that this approach is both thermodynamically and kinetically favorable.

Automated summary

Inspired by successful C-F activation, we propose a rational approach based on two-coordinate borinium for activating CF4. Our DFT calculations show that this approach is both thermodynamically and kinetically favorable.