Table B.1.
Reaction energies and activation barriers with energies for gas phase reactions in kcal mol−1.
| Reactiona | ΔUR | ΔUa |
|---|---|---|
| C2H3 + H2CS → [CH2CHCSH2] b | -47.6 | 0.7 |
| C2H3 + H2CS → [c − CH2SCHCH2] c | -39.5 | 29.2 |
| CH2CCH2 + HS → [HSCH2CCH2] | -6.5 | 3.2 |
| CH2CCH2 + HS → [CH2CSHCH2] | -27.2 | 3.8 |
| CH3CCH + HS → [HSCHCCH3] | -7.8 | 3.2 |
| CH3CCH + HS → [HCCSHCH3] | -5.2 | 5.0 |
| C2H4 + HCS → [CH2CH2CSH] | -22.8 | 5.8 |
| C3H5 + S → [CH2CHCSH2] | -54.8 | BLd |
| C3H5 + S → [c − CH2SCH − CH2] e | -47.2 | BL |
Notes. a-A formula between square brackets indicate a reaction intermediate rather than a final product (See text). b- In bold, intermediates that would lead to the formation of CH2CHCHS with a direct H-elimination, that is, without structural reorganization. c- When attacking the -CH2- moiety the system undergoes spontaneous cyclization to a 4 member cyclic ring. d- Barrierless. e-The sulphur atom forms a 3-member cycle when interacting with the CH-CH2 moiety.
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