Skip to main content
. 2014 Apr 11;16(9):2382–2385. doi: 10.1021/ol500710v

Table 2. Free Energy Calculations for Isomersa.

graphic file with name ol-2014-00710v_0009.jpg

R exo (SM) C2 Cs difference
H 0.0 –8.0 –5.1 2.9
Me 0.0 –7.1 –3.8 3.3
Et 0.0 –9.0 –5.2 3.8
Pr 0.0 –8.7 –4.6 4.1
Ph 0.0 –9.2 –6.4 2.8
a

Gas-phase calculations were carried out using M06-2X/6-311+G(d,p)//B3LYP/6-31G(d) and are quoted in kcal/mol.