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Web Table 2. Calculated transition states and NCI surfaces for formation of 4a and 7a. Download as ZIP.
aRequires a Java-enabled browser to view 3D models. NCI surfaces obtained using the NICPlot program. Geometries optimized at the ωB97XD/6-311G(d,p)/SCRF(CPCM,solvent=chloroform) level. Full details available via the link to the digital repository entry. bkcal mol-1.
Systema Energy, ΔG298b Digital repository Identifier
0.0 10042/to-8399
0.2 10042/to-9255
0.0 10042/to-8503
-0.70 10042/to-9256