| |
Pyrrole |
MPC |
MPCAM |
Expt |
| Selected bonds (Å) |
| N1-C2 |
1.375 |
1.384 |
1.381 |
|
| C2-C3 |
1.378 |
1.375 |
1.378 |
1.370a |
| C3-C4 |
1.425 |
1.442 |
1.439 |
1.432a |
| C4-C5 |
1.378 |
1.387 |
1.387 |
|
| C5-N1 |
1.375 |
1.358 |
1.364 |
1.349a |
| Selected angles |
| N1-C3-C5 |
107.7 |
107.7 |
107.8 |
107.7b |
| C2-C3-C4 |
107.7 |
108.6 |
106.4 |
107.4b |
| H2-N1-C3 |
125.1 |
125.1 |
125.1 |
125.1b |
| Selected dihedral angles |
| N1-C2-C3-C4 |
0 |
0 |
-0.37 |
|
| C3-C4-C5-N1 |
0 |
0 |
-0.33 |
|
| δD(Å) |
0.0154 |
0.021 |
0.0198 |
|
| LB (Å) |
- |
1.457 |
1.478 |
|
| DICT (e) |
0.001 |
0.002 |
0.004 |
|
|
| Expta30, b31δD=BLA; LB=inter-ring bond length; DICT=intramolecular charge transfer |
| Table 1: Selected bond length, bond angle and dihedral of studied compounds. |
