Fig. 5: A DFT structure of the 1⊃(CHCl3) complex. | Nature Communications

Fig. 5: A DFT structure of the 1⊃(CHCl3) complex.

From: Stoichiometry validation of supramolecular complexes with a hydrocarbon cage host by van ’t Hoff analyses

Fig. 5

The structure was optimized with DFT calculations at the LC-BLYP/6-311 G(d) level of theory with phenine polluxene containing methyl substituents as a model for 1a. The association energy was estimated after counterpoise BSSE corrections in the presence of PCM for cyclohexane. Quantum mechanical AIM analyses revealed the presence of bond paths and (3,–1) BCP. The CH-π distances (Dpln) and CH-π angles (α) are shown for the theoretical model and the crystal structure. BCP: bond critical point, BSSE: basis-set superposition error. PCM: polarizable continuum model.

Back to article page