Table 1.
Key bond lengths (Å) and bond angles (°) for the carbonyl (C = O), thiocarbonyl/thioether (C = S/C-S), and substituent linkages (C-S-C, S-CH₂-CO) in compounds 1, 2a–2i, and 3 in gas and DMSO phase.
| C = O (Bond lengths) , (Å) |
C = S or C-S (Bond lengths), (Å) | Bond angle for (C-S-C), (°) | Bond angle of (S-CH2-CO), (°) | |||||
|---|---|---|---|---|---|---|---|---|
| DMSO | Gas | DMSO | Gas | DMSO | Gas | DMSO | Gas | |
| 1 | 1.21130 | 1.20632 | 1.66271 | 1.64869 | - | - | - | - |
| 2a | 1.21541 | 1.21311 | 1.74663 | 1.74966 | 99.78797 | 98.20848 | - | - |
| 2b | 1.21824 | 1.21179 | 1.76450 | 1.75383 | 99.81538 | 100.07528 | 107.39017 | 108.94844 |
| 2c | 1.21812 | 1.21151 | 1.76667 | 1.75449 | 98.11597 | 100.05259 | 107.30692 | 108.78481 |
| 2d | 1.21904 | 1.21147 | 1.76808 | 1.75454 | 97.69227 | 100.03866 | 108.24194 | 108.88897 |
| 2e | 1.21797 | 1.21189 | 1.75052 | 1.75302 | 99.67452 | 98.72518 | 112.77824 | 112.29178 |
| 2f | 1.21272 | 1.20684 | 1.74656 | 1.74825 | 97.98592 | 97.37953 | 115.32810 | 115.14106 |
| 2g | 1.21381 | 1.20739 | 1.74381 | 1.74672 | 97.72867 | 96.79265 | 113.21082 | 112.37122 |
| 2h | 1.21434 | 1.20815 | 1.74116 | 1.74565 | 99.46845 | 98.34244 | - | - |
| 2i | 1.21348 | 1.20701 | 1.76261 | 1.76205 | 109.40726 | 109.44718 | - | - |
| 3 | 1.20585 | 1.20332 | 1.66262 | 1.64633 | - | - | ||