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Analysis of 0D catenation in CIVBOY
Algorithm:
1. Go to the CIVBOY (database entangle) record and compute the adjacency matrix. Using IsoCryst look at the structure that seems weird. Is composed of cyclic complex molecules.
2. Click on one atom and get one single macrocycle.
3. Duplicate the record and simplify the structure removing 0- and 1-coordinated atoms (add some information on the Formula field to keep track of all the modifications).
4. Open the CIVBOY simplified record and compute entanglements with ADS selecting All Atoms as central. Pay attention to some fragments of the output.
...
We see that crossing 25-circuits do not linked together (the shortest chain between them is ‘infinite’, inf). So this is a real catenation. Pay attention that although there are two independent macrocycles (how to confirm it with ToposPro?) the number of 25-circuits is 8 (25a..25h) because in each macrocycle one can find four 25-circuits differently passing through the benzene rings.
5. Draw the catenating circuits with the ADS command Image/Rings. Draw other atoms belonging to the catenating molecules. Be sure that the molecules are really not connected with each other.
Algorithm:
1. Go to the CIVBOY (database entangle) record and compute the adjacency matrix. Using IsoCryst look at the structure that seems weird. Is composed of cyclic complex molecules.
2. Click on one atom and get one single macrocycle.
3. Duplicate the record and simplify the structure removing 0- and 1-coordinated atoms (add some information on the Formula field to keep track of all the modifications).
4. Open the CIVBOY simplified record and compute entanglements with ADS selecting All Atoms as central. Pay attention to some fragments of the output.
...
We see that crossing 25-circuits do not linked together (the shortest chain between them is ‘infinite’, inf). So this is a real catenation. Pay attention that although there are two independent macrocycles (how to confirm it with ToposPro?) the number of 25-circuits is 8 (25a..25h) because in each macrocycle one can find four 25-circuits differently passing through the benzene rings.
5. Draw the catenating circuits with the ADS command Image/Rings. Draw other atoms belonging to the catenating molecules. Be sure that the molecules are really not connected with each other.
