. 2019 Dec 10;15:2948–2957. doi: 10.3762/bjoc.15.290

Table 6.

Comparison of DFT-calculated interaction energies between starting silyl ketene acetal/transition state structure and catalysts.

Structure	ΔE (kJ·mol⁻¹)^a	Structure	ΔE (kJ·mol⁻¹)^a

(E)-2c (C12)	−135.5	(E)-2c (Ph-thiourea)	−91.7
TS-(E)-2c (C12)	−105.0	TS-(E)-2c (Ph-thiourea)	−61.8
(Z)-2c (C12)	−112.1	(E)-2c (squaramide)	−119.2
TS-(Z)-2c (C12)	−98.0	TS-(E)-2c (squaramide)	−122.7

^aCalculated at ωB97X-D/6-31G*// M06-2X/6-311+G** level as a difference between electronic energy of 2c–catalyst (or TS-2c–catalyst) complex and sum of individual components.