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Table 6.
Formation and destruction pathways of HCONC (f2), HCNCO (f5), and HNCCO (f6) with their activation energies (energy barriers) and the thermodynamic nature of the reactions (enthalpy) at two different levels of theory.
| Reaction Label | Reaction | Energy barrier (Ea) | Energy barrier (Ea) | Nature |
|---|---|---|---|---|
| kcal.mol−1/(eV) | kcal.mol−1/(eV) | |||
| CCSD(T)/aug-cc-pVTZ | MP2/aug-cc-pVTZ | |||
| R1 | HCONC → HOCNC | 80.57 (3.49) | 80.20 (3.47) | Destruction |
| Endothermic | ||||
| R2 | HCNCO → HCONC | 16.45 (0.7) | 14.95 (0.64) | Formation |
| Exothremic | ||||
| R3 | HCONC + H2 → HNC + CH2O | 61.55 (2.66) | 58.90 (2.55) | Destruction |
| Exothermic | ||||
| R4 | CH4 + HCONC → HNC + CH3CHO | 63.61 (2.75) | 59.12 (2.56) | Destruction |
| Exothermic | ||||
| R5 | HCOCN + H2O → HCONCHOH | 46.65 (2.02) | 59.12 (2.56) | Destruction |
| Exothermic | ||||
| R6 | H + OCNC → HCONC | Barrierless | Barrierless | Formation |
| R7 | HCN + CO → HCNCO | 63.00 (2.73) | 66.63 (2.88) | Formation |
| Endothermic | ||||
| R8 | HCNCO → c-HCNCO | 17.96 (0.77) | 13.92 (0.60) | Formation |
| Exothermic | ||||
| R9 | HCN + CO → c-HCNCO | 50.18 (2.17) | 49.39 (2.14) | Formation |
| Endothermic | ||||
| R10 | HCN + CO → HCNCO → HCN + CO | 61.83 (2.68) | 63.66 (2.76) | Formation and |
| Destruction | ||||
| R11 | HNCCO → HCNCO | 51.38 (2.22) | 56.77 (2.46) | Formation |
| Endothermic | ||||
| R12 | CH + NCO → HCNCO | Barrierless | Barrierless | Formation |
| R13 | HNC + CO → [sq-HNCCO] → HNCCO | 157.47 (6.82) | 165.77 (7.18) | Formation |
| Endothermic | ||||
| R14 | HNC + CO → HNCCO | 31.13 (1.35) | 31.49 (1.36) | Formation |
| Endothermic | ||||
| R15 | c-HNCCO → HNC + CO | 62.4 (2.70) | 66.74 (2.89) | Destruction |
| Exothermic | ||||
| R16 | HCOCN → HNCCO | 109.02 (4.72) | 116.99 (5.07) | Formation |
| Endothermic | ||||
| R17 | HNCCO + 2H → NHCHCHO | Barrierless | Barrierless | Destruction |
| R18 | HNCCO + 2H → NH3CCO | Barrierless | Barrierless | Destruction |
| Barrierless | ||||
| R19 | HCCO + N → HNCCO | Barrierless | Barrierless | Formation |
| R20 | CCO + NH → HNCCO | Barrierless | Barrierless | Formation |
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