Table C.3
Metastable dissociations observed in our MPI experiments on benzonitrile.
| Precursor ion and product ion (m/z) | Neutral product (amu) | Assigned dissociation | Fig. 4 bands | Comments and any previous evidence |
|---|---|---|---|---|
| 49 → 37 | 12 | C4H+ → C3H+ + C | A | First evidence for C from benzonitrile. |
| 50 → 37 | 13 | C4H2•+ → C3H+ + CH• | B | -First evidence for CH• from benzonitrile. |
| -See the calculated sequence in Fig. 5. | ||||
| 64 → 37 | 27 | C5H4•+ → C3H+ + C2H3• | C | |
| or C4H2N+ → C3H+ + HCN/CNH | ||||
| 73 → 36 | 37 | C6H+ → C3•+ + C3H• | D | First evidence for C3H• from benzonitrile. |
| 75 → 49 | 26 | C5HN•+ → C4H+ + CN• | L | New route for CN• production. |
| 76 → 50 | 26 | C6H4•+ → C4H2•+ + C2H2 | E&M | -First evidence for C2H2 from benzonitrile. |
| -See the calculated sequence in Fig. 5. | ||||
| 77 → 51 | 26 | 13CC5H4+ → 13CC3H2+ + C2H2 | N | # |
| 87* → 60 | 27 | C6HN•+ → C5•+ + HCN/CNH | O | |
| or 86 → 60 | or 26 | or C6N+ → C5•+ + CN• | ||
| or C7H2•+ → C5•+ + C2H2 | ||||
| 88 → 61 | 27 | C6H2N+ → C5H+ + HCN/CNH | F&P | -New route for HCN/CNH production. |
| -See the calculated sequence in Fig. 6. | ||||
| 89 → 62 | 27 | 13CC5H2N+ → 13CC4H+ + HCN/CNH | Q | # |
| 100 → 74 | 26 | C7H2N+ → C6H2•+ + CN• | J&R | |
| or C7H2N+ → C5N+ + C2H2 | ||||
| 103 → 37* | 66 | C6H5CN•+ → C3H+ + C4H4N• | G | The possible neutral products (C4H4N•, C4H3N, C5H5•) have not been observed before from benzonitrile or in the ISM. |
| or 103 → 38 | or 65 | or C6H5CN•+ → C3H2•+ + C4H3N | ||
| or C6H5CN·+ → C2N+ +C5H5• | ||||
| 103 → 50 | 53 | C6H5CN•+ → C4H2•+ + C3H3N | H | Photoionization (1) |
| 103 → 62 | 41 | C6H5CN•+ → C5H2•+ + C2H3N | I | The possible neutral products (C2H3N, C3H5•) have not been observed before from benzonitrile. |
| or C6H5CN•+ → C4N+ + C3H5• | ||||
| 103 → 76 | 27 | C6H5CN•+→ C6H4•++ HCN/CNH | K&S | -Metastable dissociation (2, 3), photoionization (1). |
| -See the calculated sequence in Fig. 5. | ||||
| 103 → 77£ | 26 | C6H5CN•+ → C6H5+ + CN• | T | Photoionization (1) |
| 104 → 77 | 27 | 13CC6H5N•+ → 13CC5H4•+ + HCN/CNH |
Notes.(*) Figure 4 includes the simulated flight times for the m/z 87 → 60 and m/z 103 → 37 dissociations, but the m/z 86 → 60 and m/z 103 → 38 dissociations show similarly good agreement with the experimental bands O and G. (#)Bands N and Q are assigned to isotopes based on their intensities compared with bands M and P, respectively.(£) The ratio of band T over band S (17%) is much bigger than the predicted ratio based on the isotope distribution (8%). Therefore, there must be a contribution to this band from another type of metastable dissociation. The only candidate whose simulated flight times overlap with this band is m/z 103 → 77. References. (1) Kamer et al. (2023); (2) Schug (1964); (3) Baldwin (1979).
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