Open Access
Table C.1.
Reactions involved in the formation of the C3H4O2 isomers.
| Reaction | ΔE | Branching | γ (K) | Comments | |
|---|---|---|---|---|---|
| (kJ/mol) | ratio | (imaginary | |||
| frequency) | |||||
| C3H4O2 production | |||||
| HCO + CH3CO | → CH3COCHO | -300 | 0.2 | 0 | The TS for CH3COCHO → CH3CHO + CO is |
| → CH2COHCHO | -292 | 0.05 | 0 | located 337 kJ/mol above the CH3COCHO level | |
| → CH3CHO + CO | -304 | 0.75 | 0 | so CH3COCHO cannot dissociate. The TS for | |
| → H2CCO + H2CO | -196 | 0 | CH3COCHO → CH2COHCHO is located 281 | ||
| → CH4 + CO + CO | -322 | 0 | kJ/mol above the CH3COCHO level so CH3COCHO | ||
| → c-C2H4O + CO | -204 | 0 | can isomerize. However, CH3COCHO should | ||
| be favorized. The TS for CH3CHO → CH4 + CO | |||||
| is located 354 kJ/mol above the CH3CHO energy, | |||||
| so the CH3CHO does not dissociate. | |||||
| HCO + CH2CHO | → HCOCH2CHO | -306 | 0.05 | 0 | The TS for HCOCH2CHO → HOCHCHCHO is |
| → HOCHCHCHO | -335 | 0.2 | 0 | located +234 kJ/mol above the HOCH2CHO level | |
| → C2H3OCHO | -303 | 0.02 | 0 | and the TS for HCOCH2CHO → CH3CHO + CO | |
| → CH3CHO + CO | -328 | 0.73 | 0 | is located 301 kJ/mol above the HOCH2CHO level | |
| → H2CCO + H2CO | -220 | 0 | so HOCH2CHO can isomerize but mostly not | ||
| → CH4 + CO + CO | -347 | 0 | dissociate. The lonely electron of CH2CHO is | ||
| localized on CH2 (80%) site with a small but non | |||||
| negligible contribution to oxygen (20%). So, some | |||||
| C2H3OCHO should be produced. | |||||
| HCO + CH2COH | → CH2COHCHO | -408 | 0.05 | 0 | The TS for CH2COHCHO → CH3COCHO is |
| → CH3COCHO | -416 | 0.2 | 0 | located 242 kJ/mol above the CH2COHCHO level | |
| → CH3CHO + CO | -481 | 0.75 | 0 | so CH2COHCHO can isomerize. The TS for | |
| → H2CCO + H2CO | -312 | 0 | CH3COCHO → CH3CHO + CO is located 337 | ||
| → CH4 + CO + CO | -456 | 0 | kJ/mol above the CH3COCHO level, so CH3COCHO | ||
| can dissociate. | |||||
| HCO + CHCHOH | → HOCHCHCHO | -444 | 0.2 | 0 | The TS for HOCHCHCHO → HCOCH2CHO is |
| → HCOCH2CHO | -415 | 0.05 | 0 | located 263 kJ/mol above the HOCHCHCHO level | |
| → C2H3OH + CO | -396 | 0.75 | 0 | so HOCHCHCHO can isomerize but is favored. | |
| → HCCOH + H2CO | -190 | 0 | The TS for HCOCH2CHO → CH3CHO + CO is | ||
| → CH4 + CO + CO | -456 | 0 | located 301 kJ/mol above the HOCH2CHO level | ||
| so HOCH2CHO can dissociate. | |||||
| C3H4O2 consumption | |||||
| H + C2H3COOH | → CH3CHCOOH | -176 | 1 | 1000(800i) | Barrier and imaginary frequency are guessed by |
| comparison with similar reactions. | |||||
| H + CH3COCHO | → CH3CO + CO + H2 | -66 | 1 | 3400(1900i) | The barriers and imaginary frequencies are |
| → CH3COCH2O | -89 | 0 | 2200(900i) | calculated at M06-2X/AVTZ level but for the moment | |
| → CH3COHCHO | -201 | 0 | 3900(1200i) | we consider only one type of products to take into | |
| → CH3COCHOH | -203 | 0 | 4150(1300i) | account the consumption without introducing all the | |
| C3H5O2 isomers. | |||||
| H + HOCHCHCHO | → HOCH2CHCHO | -107 | 0 | 2900(840i) | The barriers and imaginary frequencies are |
| → HOCHCHCH2O | -19 | 0 | 4100(900i) | calculated at M06-2X/AVTZ level but for the moment | |
| → HOCHCHCHOH | -111 | 0 | 4000(1300i) | we consider only one type of products to take into | |
| → HOCHCHCO + H2 | -20 | 0 | 3100(1600i) | account the consumption without introducing all the | |
| → CH3CHO + HCO | -88 | 1 | 3100(1600i) | C3H5O2 isomers. | |
| H + HCOCH2CHO | → CH3CHO + HCO | -82 | 1 | 3000(1600i) | Barrier and imaginary frequency are guessed by |
| comparison with similar reactions. | |||||
| H + CH2COHCHO | → CH3COHCHO | -209 | 0 | 1100(500i) | The barriers and imaginary frequencies are |
| → CH3CHO + HCO | -72 | 1 | 1100(500i) | calculated at M06-2X/AVTZ level but for the moment | |
| we consider only one type of products to take into | |||||
| account the consumption without introducing all the | |||||
| C3H5O2 isomers. | |||||
| H + C2H3COCHO | → CH3CHOCHO | -150 | 0 | 800(630i) | The barriers and imaginary frequencies are |
| → CH3CHO + HCO | -85 | 1 | 800(630i) | calculated at M06-2X/AVTZ level but for the moment | |
| we consider only one type of products to take into | |||||
| account the consumption without introducing all the | |||||
| C3H5O2 isomers. | |||||
| C2H3O production | |||||
| H + H2CCO | → CH3CO | -165 | 0.1 | 2300(680i) | The barriers and imaginary frequencies are |
| → CH3 + CO | -120 | 0.3 | 2300(680i) | calculated at M06-2X/AVTZ level. The TS for | |
| → CH2CHO | -141 | 0.3 | 4030(930i) | CH3CO → CH3 + CO is located 69 kJ/mol above | |
| → CH2COH | -49 | 0.3 | 7000(1600i) | the CH3CO energy, so a large part of CH3CO | |
| dissociates. The TS for CH2CHO → CH3CO is | |||||
| located 166 kJ/mol above the CH2CHO energy and | |||||
| then CH2CHO cannot isomerize. The TS for | |||||
| CH2COH → CH2CHO is located 139 kJ/mol above | |||||
| the CH2COH energy, so CH2COH cannot | |||||
| isomerize. See also Senosiain et al. (2006) and | |||||
| Michael et al. (1979). | |||||
| H + HCCOH | → CH2COH | -188 | 0.1 | 1840(680i) | The barriers and imaginary frequencies are |
| → CHCHOH | -171 | 0.2 | 1920(770i) | calculated at M06-2X/AVTZ level. The TS for | |
| → CH2CHO | -281 | 0.7 | 1840(680i) | CH2COH → CH2CHO is located 139 kJ/mol above | |
| → H2 + HCCO | -129 | 0 | the CH2COH energy, so most of the CH2COH | ||
| isomerize into CH2CHO. The TS for CHCHOH | |||||
| → CH2CHO is located 146 kJ/mol above the | |||||
| CHCHOH energy, and the TS for CHCHOH → | |||||
| CH2COH is located 199 kJ/mol above the | |||||
| CHCHOH energy, so some CHCHOH isomerizes | |||||
| into CH2CHO but not into CH2COH. | |||||
| H + CH3CHO | → C2H5O | -69 | 0.25 | 3300(910i) | The barriers and imaginary frequencies are |
| → CH3CHOH | -110 | 0.25 | 5040(1360i) | calculated at M06-2X/AVTZ level. | |
| → CH3CO + H2 | -61 | 0.25 | 2400(1660i) | See also Hippler & Viskolcz (2002) and | |
| → CH2CHO + H2 | -38 | 0.25 | 4900(1700i) | Whytock et al. (1976). | |
| CH2 + HCO | → CO + CH3 | -383 | 0.7 | 0 | The TS for CH2CHO → CH3CO is located |
| → CH2CHO | -405 | 0.1 | 0 | 166 kJ/mol above the CH2CHO level, | |
| → c-CH2(O)CH | -266 | 0 | 0 | so -239 kJ/mol below the CH2 + HCO energy. | |
| → CH3CO | -429 | 0.1 | 0 | ||
| → H2CCO + H | -264 | 0.1 | 0 | ||
| CH3 + CO | → CH3CO | -46 | 1 | 3500(420i) | The barrier and imaginary frequency is |
| calculated at M06-2X/AVTZ level taking into | |||||
| account the previous results from | |||||
| Baulch et al. (2005), Anastasi & Maw (1982), | |||||
| Senosiain et al. (2006), and Ding et al. (2001). | |||||
| O + C2H3 | → CH2CHO | -536 | 0.2 | 0 | Deduced from Jung et al. (2015). |
| → CH3CO | -559 | 0.2 | 0 | ||
| → H2CCO + H | -380 | 0.2 | 0 | ||
| → CH3 + CO | -512 | 0.4 | 0 | ||
| → C2H2 + OH | -275 | 0 | |||
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