Table 1.
Comparison of structural parameters (average) of neutral and dications.
 | |||||
|---|---|---|---|---|---|
| 1 (X-ray) | 1 (DFT) | 12+ (X-ray) | 12+-cs (DFT) | 32+-cs (DFT) | |
| S…S, Å | 2.937(2) | 3.025 | 2.774(2) | 2.859 | 2.868 |
| S–CPh, Å | 1.787(3) | 1.799 | 1.766(4) | 1.787 | 1.796 |
| S–CNap, Å | 1.792(2) | 1.801 | 1.727(4) | 1.750 | 1.754 |
| ∠C–S–C, deg | 102.3(1) | 103.1 | 105.2(2) | 105.8 | 105.9 |
| ∠S–S–CPh, deg | 163.3(1) 83.2(1) | 173.7 94.0 | 163.1(2) | 149.6 | 169.2 |
| 2 (X-ray) | 2 (DFT) | 22+ (X-ray) | 22+-os (DFT) | ||
| Se…Se, Å | 3.054(5) | 3.103 | 2.905(1) | 2.971 | 2.928 |
| Se–CPh, Å | 1.935(8) | 1.946 | 1.910(7) | 1.914 | 1.916 |
| Se–CNap, Å | 1.945(9) | 1.94 | 1.917(6) | 1.936 | 1.890 |
| ∠C–Se–C, deg | 98.6(3) | 97.8 | 100.2(1) | 101.9 | 101.8 |
| ∠Se–Se–CPh, deg | 118.1(3) | 113.2 | 98.8(1) | 105.9 | 138.2 |
| 176.9(3) | 168.6 | ||||