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 |