Fig. 4: DFT-Computed free energies for C–H functionalization of gaseous alkanes with Lewis acid-carbene adducts. | Nature Communications

Fig. 4: DFT-Computed free energies for C–H functionalization of gaseous alkanes with Lewis acid-carbene adducts.

From: Main-group compounds selectively activate natural gas alkanes under room temperature and atmospheric pressure

Fig. 4

a Reaction of BCF–DAC1 and propane. b The NPA charge of carbon and oxygen atoms in free carbene, adducts and products. c Reaction of Al(ORF)3–DAC1 and ethane. All calculations were carried out at SMD(benzene)-M06-2X/6-311 + G(d,p)//B3LYP-D3/6-31 G(d) level of theory. Most hydrogen atoms are omitted for clarity. All distances are in Å. Colour codes: hydrogen (white); boron (pink); carbon (grey); nitrogen (blue); oxygen (red); fluorine (green); aluminium (tawny).

Back to article page