Fig. 4: Structural analysis of sodium benzyl cations by X-ray crystallography and DFT calculations. | Nature Communications

Fig. 4: Structural analysis of sodium benzyl cations by X-ray crystallography and DFT calculations.

From: Isolation and reactivity of sodium benzyl cations

Fig. 4: Structural analysis of sodium benzyl cations by X-ray crystallography and DFT calculations.

a Solid-state structures of cationic parts of 7, 8, and 9 are represented by ellipsoids at a 35% probability level. For clarity, the hydrogen atoms in the structures are omitted. Selected distances are provided in ESI (See Pages S50, S53, S56). b 3D depiction of HOMO (isocontour 0.03) for complex 7. c Laplacian of the density plot (blue dots are Bond Critical Points) for complex 7 calculated using DFT-(B3PW91/6-311 + + G** for sodium atoms and 6-31 G** for nitrogen, carbon, oxygen and hydrogen atoms).

Back to article page