Table 1 Stability of L1Ni2•G3+ assemblies estimated by DFT calculations (energies in kJ mol–1)

From: Non-threaded and rotaxane-type threaded wheel–axle assemblies consisting of dinickel(II) metallomacrocycle and dibenzylammonium axle

 

Erel [a]

Eform[b]

Eint [c]

Edef(W) [d]

Edef(A) [d]

nthr-a-L1Ni2•G3+

0

–322.98

–364.12

59.99

19.63

rot-a-L1Ni2•G3+

+10.40

–312.58

–365.71

81.81

14.31

rot-b-L1Ni2•G3+

+11.54

–311.44

–385.87

85.07

26.33

  1. [a] Erel: relative stability with respect to nthr-a-L1Ni2•G3+. [b] Eform = EWA – EW – EA, where EWA, EW, and EA are the energies of the optimized structures of the assembly (WA), wheel (W), and axle (A), respectively. [c] Eint is the BSSE-corrected interaction energies determined by the supermolecule method. [d] Edef(W) and Edef(A): energy increase of the wheel (W) and axle (A) molecules by the geometrical deformation associated with the formation of the assemblies.
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