| |
Calculated |
Exp. |
| BI-NMeS |
BI-NMeS dimer |
BI-NMeSH |
BI-NSMe (Conf1) |
BI-NSMe Conf2) |
Average |
| A |
112.2 |
113.0 |
114.1 |
125.4 |
112.3 |
112.2 |
114.9 |
115.4 |
| B |
128.7 |
129.0 |
128.5 |
128.3 |
127.8 |
127.4 |
128.3 |
122.4 |
| C |
128.5 |
128.9 |
127.6 |
127.7 |
127.8 |
128.3 |
128.1 |
122.4 |
| D |
112.7 |
114.9 |
112.0 |
111.3 |
125.0 |
125.8 |
116.9 |
115.4 |
| E |
30.9 |
32.7 |
30.4 |
31.9 |
20.6 |
18.2 |
27.4 |
14.8 |
| G |
137.4 |
137.2 |
138.3 |
152.1 |
142.0 |
141.6 |
141.4 |
140.5 |
| H |
141.6 |
142.4 |
141.0 |
144.0 |
151.5 |
153.3 |
145.6 |
140.5 |
| I |
181.4 |
180.3 |
180.6 |
156.5 |
160.6 |
156.7 |
169.4 |
151.5 |
|
| *Averaged values for the methyl hydrogens |
| Table 2: The calculated and experimental [21] 13C NMR chemical shifts in ppm. |
