Table 3.
Interatomic distances (Å) and angles (°), and potential energies (kJ/mol) of conformers studied.
| Conformers | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | |
| Distances | ||||||||||
| C(1)-C(2) | 1.50 | 1.50 | 1.50 | 1.51 | 1.50 | 1.50 | 1.50 | 1.51 | 1.51 | 1.50 |
| C(2)-C(3) | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 |
| C(2)-N(1) | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 |
| C(3)-Te(1) | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 |
| C(4)-Te(1) | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 |
| C(4)-Te(2) | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 | 2.14 |
| C(5)-Te(2) | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 |
| C(5)-C(6) | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 |
| C(6)-C(7) | 1.53 | 1.50 | 1.50 | 1.51 | 1.51 | 1.50 | 1.50 | 1.50 | 1.50 | 1.50 |
| C(6)-N(2) | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 |
| C(1)-O(1) | 1.26 | 1.26 | 1.25 | 1.26 | 1.26 | 1.26 | 1.25 | 1.25 | 1.25 | 1.26 |
| C(1)-O(2) | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 |
| C(7)-O(3) | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 |
| C(7)-O(4) | 1.25 | 1.26 | 1.25 | 1.25 | 1.26 | 1.26 | 1.25 | 1.25 | 1.26 | 1.26 |
| Te-Te | 3.49 | 3.50 | 3.49 | 3.49 | 3.49 | 3.49 | 3.50 | 3.50 | 3.49 | 3.49 |
| Angles | ||||||||||
| C(1)-C(2)-C(3) | 110.40 | 109.81 | 109.96 | 111.94 | 111.34 | 110.66 | 109.64 | 110.07 | 113.51 | 110.57 |
| C(2)-C(3)-Te(1) | 111.05 | 111.67 | 111.57 | 111.08 | 113.57 | 112.52 | 111.78 | 110.81 | 113.82 | 111.18 |
| C(3)-Te(1)-C(4) | 90.47 | 90.40 | 90.41 | 90.32 | 90.55 | 90.43 | 90.59 | 90.52 | 90.49 | 91.54 |
| Te(1)-C4)-Te(2) | 109.36 | 109.79 | 109.37 | 109.41 | 109.24 | 109.36 | 109.65 | 108.50 | 109.36 | 109.35 |
| C(4)-Te(2)-C(5) | 90.47 | 92.62 | 90.39 | 90.41 | 90.53 | 90.45 | 91.33 | 91.99 | 90.54 | 91.48 |
| Te(2)-C(5)-C(6) | 113.36 | 111.85 | 111.55 | 111.34 | 111.26 | 111.73 | 111.32 | 111.33 | 111.43 | 111.89 |
| C(5)-C(6)-C(7) | 111.09 | 111.04 | 110.89 | 111.06 | 111.04 | 110.16 | 111.10 | 111.68 | 110.54 | 110.14 |
| O(1)-C(1)-O(2) | 119.88 | 120.25 | 118.98 | 119.88 | 120.09 | 119.99 | 119.96 | 118.73 | 118.54 | 120.20 |
| O(3)-C(7)-O(4) | 118.84 | 120.19 | 118.95 | 119.82 | 118.83 | 118.83 | 118.83 | 118.75 | 118.89 | 118.83 |
| C(1)-C(2)-N(1) | 111.62 | 109.56 | 109.62 | 110.51 | 110.27 | 110.78 | 110.23 | 111.15 | 111.23 | 110.78 |
| C(5)-C(6)-N(2) | 110.92 | 110.92 | 110.07 | 110.91 | 110.97 | 111.73 | 110.92 | 111.20 | 109.94 | 111.88 |
| C(2)-C(1)-O(1) | 119.45 | 120.11 | 119.46 | 119.33 | 120.40 | 119.58 | 119.56 | 119.18 | 120.70 | 120.23 |
| C(2)-C(1)-O(2) | 120.64 | 119.62 | 121.54 | 120.78 | 119.46 | 120.42 | 120.46 | 122.07 | 120.69 | 119.56 |
| C(6)-C(7)-O(3) | 119.65 | 119.87 | 121.60 | 121.51 | 121.51 | 121.57 | 121.50 | 119.25 | 119.61 | 119.58 |
| C(6)-C(7)-O(4) | 121.50 | 199.92 | 119.42 | 119.66 | 119.65 | 119.59 | 119.65 | 121.98 | 121.48 | 121.57 |
| Energy (×10−8) | −2.09 | −3.52 | −2.66 | −4.08 | −3.73 | −2.95 | −3.50 | −3.08 | −2.03 | −3.63 |