Rational Design to Activate Tetrafluoromethane by Two-Coordinate Borinium.

The activation of tetrafluoromethane (CF 4 ) 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 CF 4 using density functional theory (DFT) calculations. Our calculations predict that this approach is both thermodynamically and kinetically favorable.