5.1 Molecular modelling of cavity transition states.
The transition states for selected ACE coupling and s-tetrazine coupling procedures are shown in Figures 13 and 14. Refer to individual Figures for details about reactants.
a)
b)
Figure 13. Transition state structures
a) addition of cyclobutene epoxide 34 to hemi-cavity alkene 76 en route to cavity 82
b) second step in the addition of 7-oxanorbornene 11 to bis-dihydropyridazine 102 en route to cavity 103
a)
b)
Figure 14. Transition state structures
a) second step in the addition of cyclobutene epoxide 34 to divergent-walled bis-alkene79 en route to its cavity.
b)
second step in the addition of 7-oxanorbornene 11 to the
bis-dihydropyridazine derived from bis-alkene
79.
5.2 Systematic modelling of structures
All new compounds in this presentation are currently being modelled using the AM1 Hamiltonian and will be kept in a file on the Centre for Molecular Architecture website CMA Home Page. These structures will be entered on a regular basis as they become available.