Table 7
HNCNH – Class A reactions.
| Ra/id | Reaction mechanisms (HNCNH) | ΔH° | ΔS° | ΔG° | ΔH° | ΔS° | ΔG° |
|---|---|---|---|---|---|---|---|
| Rb5 | •CN + •NH2 → HNCNH | −113.59 | −50.06 | −105.08 | −134.57 | −48.42 | −126.34 |
| Rb6 | •CN +NH3 → HNCNH + •H | −7.32 | −10.88 | −5.47 | −28.02 | −9.34 | −26.43 |
| Rb7 | 1HNC + 3NH → HNCNH | −94.68 | −45.61 | −86.93 | −97.48 | −45.32 | −89.78 |
| Rb8 | 1HNC + •NH2 → HNCNH + •H | −2.61 | −10.28 | −0.86 | −9.00 | −10.04 | −7.30 |
| Rb10 | HCN + 3NH → HNCNH | −80.02 | −45.31 | −72.31 | −79.56 | −44.38 | −72.01 |
| Rb22 | •H2CN + 1N2O → HNCNH + •NO | −20.10 | −0.33 | −20.04 | −20.20 | 0.05 | −20.21 |
| Rb26 | HOCN + NH3 → HNCNH + H2O | −8.16 | −3.55 | −7.56 | −7.71 | −3.47 | −7.12 |
| Rb48 | NH2 CHO + •N → HNCNH + •2OH | −22.74 | 0.92 | −22.89 | −13.89 | 1.34 | −14.11 |
| Rb50 | NH2 CHO + 3NH → HNCNH +H2O | −62.18 | −3.67 | −61.56 | −63.02 | −3.21 | −62.48 |
| Rb52 | NH2 CHO + •CN → HNCNH + •HCO | −15.17 | 0.65 | −15.28 | −32.31 | 1.32 | −32.54 |
| Rb60 | CH3NH2 + •CN → HNCNH + •CH3 | −30.38 | −0.74 | −30.25 | −46.52 | 0.33 | −46.57 |
Notes. Thermodynamic function values of reactions to synthesize NHCNH in Sgr B2(N) composed of reagents with a density above HNCNH. Values in black correspond to CCSDT-F12/cc-pVTZ-F12 based energies, while the blue ones are the MP2/aug-cc-pVDZ calculations, at a Tgas = 170 K, and a Pgas = 5.92 × 10−4 atm. All values are corrected with their respective ZPVE energy. The reaction enthalpy (ΔH°) and Gibbs free energy (ΔG°) units are given in kcal mol−1, while reaction entropy (ΔS°) values provided are in cal mol−1 K−1.
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