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Beilstein J. Org. Chem. 2016, 12, 43–49, doi:10.3762/bjoc.12.6
Graphical Abstract
Scheme 1: Thermal cyclization modes of enyne-carbodiimides 1a–c.
Scheme 2: Thermolysis of enyne-carbodiimides 7a–c furnishing 8a–c [19].
Figure 1: Reaction profile of 7a–c at BLYP/6-31+G* level. All bold numbers represent the respective free ener...
Scheme 3: Synthesis of enyne-carbodiimide 11.
Scheme 4: Energetics of the thermal cyclization of enyne-carbodiimide 11 at BLYP/6-31+G* level. Bold numbers ...
Scheme 5: Thermolysis of enyne-carbodiimide 11.
Beilstein J. Org. Chem. 2014, 10, 2989–2996, doi:10.3762/bjoc.10.317
Scheme 1: Synthesis of tricyclic 1,2,4-thiadiazoles 2a–c.
Figure 1: (a) and (b) representing the solid state structure of 2a with displacement ellipsoids at the 50% pr...
Scheme 2: Possible mechanistic scenarios.
Figure 2: Optimized structures of 3, TS3→5‡ and 5 at B3LYP/6-31+G*. Free energies are reported in kcal mol−1 ...
Scheme 3: DMAP assisted cyclization-I and IIa. Free energies are reported in kcal mol−1 at 25 °C referenced t...
Figure 3: Optimized geometries of 9‡ and 14‡. Distances are shown in angstrom (italics).