|
Substituents
|
Total energy E (a.u.)
|
G298(a.u.)
|
G298relative to 4,5′- diAc (kJ mol−1)
|
θa(degrees)
|
ϕb(degrees)
|
|---|
| | | | | |
4-Ac
|
y′-Ac
|
|---|
|
4,2′-diAc
|
−847.247523
|
−846.984334
|
35.3
|
48.2
|
0.1
|
61.5
|
|
4,4′-diAc
|
−847.256356
|
−846.992372
|
14.2
|
36.5
|
1.0
|
1.0
|
|
4,5′-diAc
|
−847.259523
|
−846.997775
|
0
|
36.7
|
0.7
|
0.4
|
|
4,6′-diAc
|
−847.250427
|
−846.988520
|
24.3
|
53.0
|
0.6
|
32.4
|
- Results from DFT B3LYP 6-31 G(d,p) calculations. aDihedral angle between the two benzene rings taken as the average of the C2-C1-C1′-C6′ and C6-C1-C1′-C2′ dihedral angles. bDihedral angle between the carbonyl group and the benzene ring to which it is attached taken as the CAr-CAr-C = O dihedral angle.
