Fig. 7. Calculations of Scheme 4, with transition states (primes indicate calculated states; activation energies italicized) pertaining to N2 loss from bound azide, (dadi)Ti(N3Ad) (1-N3Ad) and carbonylation of (dadi)Ti NAd (2 NAd). Association/dissociation transition states are not included. Small inconsistencies are due to round-off errors. Calculated 1′-L and 1′′-L compounds have (dadi)4– configurations, 2′ NAd has a (dadi)2– structure, and 1′′ is computed as [(dadi)3–↓]Ti(iii)↑.
