Open Access
Table 1
Calculated electronic and zeropoint-corrected relative energy values for all conformers of cysteamine (B3LYP-GD3(BJ)/Def2-TZVP).
| Conformer | AEe (cm–1) | ∆E0 (cm–1) | |
|---|---|---|---|
| 1 | gGt/g′G′t | 0 | 0 |
| 2 | gGg/g′G′g′ | 18 | 38 |
| 3 | g′Gg/gG′g′ | 55 | 86 |
| 4 | g′Gg′/gG′g | 79 | 97 |
| 5 | g′Gt/gG′t | 127 | 119 |
| 6 | gTt/g′Tt | 249 | 209 |
| 7 | gTg/g′Tg′ | 429 | 377 |
| 8 | gTg′/g′Tg | 434 | 373 |
| 9 | tGt/tG′t | 498 | 442 |
| 10 | tTt | 627 | 571 |
| 11 | tTg/tTg′ | 775 | 712 |
| 12 | tGg′/tG′g | 837 | 811 |
| 13 | gGg′/g′G′g | 1069 | 937 |
| 14 | tGg/tG′g′ | Not a minimum | |
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