Table 1.
|
X=F |
X=Cl |
X=Br |
X=I |
||||
---|---|---|---|---|---|---|---|---|
solvent |
ΔG |
ΔH |
ΔG |
ΔH |
ΔG |
ΔH |
ΔG |
ΔH |
Me2CO |
4.4 |
−3.2 |
1.6 |
−7.5 |
−1.2 |
−9.5 |
−0.4 |
−8.0 |
MeCN |
4.1 |
−4.8 |
0.3 |
−8.7 |
−2.4 |
−10.7 |
−1.0 |
−9.2 |
[a] Values [kcal mol−1] calculated at the DFT/M06/Def2‐TZVPD level of theory.