Table 8 Solvent effect (free energy of solvation, ΔG solv ) and its electrostatic component (G el ) for
the conformers of muchimangin B in the three solvents considered
Conformer
ΔG solv (kcal/mol)
G el (kcal/mol)
In
chloroform
In
acetonitrile
In
water
In
chloroform
In
acetonitrile
In
water
1-a
7.64
15.44
0.59
−5.04
−7.35
−17.48
1-b
8.19
16.17
1.87
−4.97
−7.20
−17.10
1-c
7.43
15.47
0.90
−5.01
−7.24
−17.32
1-d
7.45
15.49
0.75
−5.01
−7.24
−17.51
1-e
7.56
15.38
0.81
−5.05
−7.44
−17.52
1-f
7.83
15.97
1.32
−4.64
−6.73
−16.88
2-a
5.84
13.43
−1.17
−5.87
−8.45
−18.14
1-g
6.86
14.86
−0.73
−5.10
−7.35
−18.27
1-h
7.91
15.98
1.51
−4.78
−6.96
−16.93
1-i
−
a
14.76
−0.46
−
a
−7.05
−17.39
2-b
6.00
13.64
−2.27
−5.83
−8.43
−19.61
3-a
6.57
13.58
−3.30
−6.48
−9.66
−21.94
3-b
7.53
15.08
−0.47
−5.75
−8.40
−19.59
3-c
6.16
13.51
−3.25
−6.42
−9.38
−21.73
4
5.56
12.75
−3.58
−6.88
−9.79
−21.47
5-a
5.89
12.89
−4.33
−7.15
−10.30
−22.90
5-b
6.31
13.44
−3.35
−7.18
−10.32
−22.82
6-a
5.76
12.69
−4.45
−7.33
−10.55
−23.10
6-b
6.31
13.44
−3.35
−7.18
−10.32
−22.82
5-c
5.59
12.77
−4.18
−7.20
−10.34
−22.90
6-c
5.69
12.95
−4.07
−7.13
−10.18
−22.83
7
4.02
10.45
−7.93
−8.54
−12.23
−26.03
8
4.00
10.73
−7.41
−8.16
−11.73
−25.23
9-a
4.29
10.45
−8.71
−8.90
−12.92
−27.55
9-b
5.80
12.40
−5.17
−7.98
−11.61
−24.98
9-c
4.34
11.07
−8.32
−8.59
−12.20
−27.29
10
2.68
8.79
−9.47
−9.59
−13.72
−27.25
11-a
3.80
9.83
−9.85
−9.70
−13.87
−29.07
11-b
4.49
10.71
−8.45
−9.53
−13.63
−28.66
11-c
3.64
9.91
−9.52
−9.59
−13.69
−28.86
Results from PCM DFT/B3LYP/6-31+G(d,p) single point calculations on the in-vacuo-optimised
DFT/B3LYP/6-31+G(d,p) results
a The calculation in chloroform solution does not converge for this conformer
Ab-Initio and DFT Study of the Muchimangin-B Molecule
109