Table 1 The calculated binding energy (BDE, in kcal/mol) of [2]catenanes 4+4, 4+6 and 6+6 from two monomers calculated at the DFT B3LYP/def2-TZVP level of theory

From: Cross-catenation between position-isomeric metallacages

Compound

Reaction

BDE

DBDE

4+4

4+4 → 4+4

−36.79

40.3

4+6

4+6 → 4+6

−77.09

0

6+6

6+6 → 6+6

−39.49

37.6

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