Mass Spectrometry of Cyclopentadienylideneketene. Differentiation of Isomeric Ion Structures by Means of Ion-Molecule Reactions.
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1 Supplementary Material Mass Spectrometry of Cyclopentadienylideneketene. Differentiation of Isomeric Ion Structures by Means of Ion-Molecule Reactions. Pascal Gerbaux A,C and Curt Wentrup B,C A Mass Spectrometry Research Group, Interdisciplinary Center for Mass Spectrometry, University of Mons, UMONS, 23 Place du Parc, B-7000 Mons, Belgium. B School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Qld 4072, Australia. C Authors for correspondance. wentrup@uq.edu.au, Pascal.Gerbaux@umons.ac.be Contents: Figure S1. EI-MS of N-phenoxyphthalimide (9) at 150 o C Figure S2. FVT-EI-MS of N-phenoxyphthalimide (9) at 500 o C Figure S3. EI-MS of N-phenoxyphthalimide (9) at 150 C: collisional activation mass spectrum (He, 8 kv) of the m/z 239 molecular ions. Figure S4. FVT-EI-MS of N-phenoxyphthalimide (9) at 500 C: collisional activation mass spectrum (He, 8 kv) of the m/z 239 molecular ions. Figure S5. FVP-MSMS of N-phenoxyphthalimide (9) at 150 C: CAMS of m/z 104 Figure S6. FVP-MSMS of N-phenoxyphthalimide (9) at 510 C: CAMS of m/z 104 Figure S7. Associative ion-molecule reaction between acetone and m/z 104 radical cations prepared by EI-MS (150 C) of the cage compound (3). Figure S8. Associative ion-molecule reaction between acetone and m/z 104 radical cations prepared by EI-MS (150 C) of the N-phenoxyphthalimide (9). Figure S9. Associative ion-molecule reaction between acetone and m/z 104 radical cations prepared by FVT-EI-MS (510 C) of the N-phenoxyphthalimide (9). Figure S10. Radical cations 1 + : geometrical parameters of the optimized structure at the B3LYP/6-31+G(d,p) level of theory. Figure S11. Radical cations 8 + : geometrical parameters of the optimized structure at the B3LYP/6-31+G(d,p) level of theory. Table S1. Electronic energy and ZPE at the B3LYP/6-31+G(d,p) level of theory Table S2. Optimized geometries (Cartesian coordinates) at the B3LYP/6-31+G(d,p) level of theory. S 1
2 Figure S1. EI-MS of N-phenoxyphthalimide (MW 239 u); m/z 104 ions are derived from the loss of PhONCO from the molecular ion (m/z 239); m/z 76 corresponds to benzyne or a ring-opened isomer thereof, C 6 H + 4. Figure S2. FVT-EI-MS of N-phenoxyphthalimide at 500 o C; m/z 195 is derived from the loss of CO 2 from the molecular ion (m/z 239); m/z 94 corresponds to PhOH molecular ions, and m/z 147 to ionized phthalimide. Phenol and phthalimide are formed as neutrals by FVT; m/z 104 and 76 as in Figure S1. S 2
3 Figure S3. EI-MS of N-phenoxyphthalimide at 150 C: collisional activation mass spectrum (He, 8 kv) of the m/z 239 molecular ions. Figure S4. FVT-EI-MS of N-phenoxyphthalimide at 500 C: collisional activation mass spectrum (He, 8 kv) of the m/z 239 molecular ions. S 3
4 Figure S5. FVP-MSMS of N-phenoxyphthalimide at 150 C: Collisional activation mass spectrum (He, 8 kv) of the m/z 104 radical cations from 9. Figure S6. FVP-MSMS at 510 C: Collisional activation mass spectrum (He, 8 kv) of the m/z 104 radical cations from 9 or 10. S 4
5 Figure S7. Associative ion-molecule reaction between acetone and m/z 104 radical cations prepared by EI-MS (150 C) of the cage compound (3). Figure S8. Associative ion-molecule reaction between acetone and m/z 104 radical cations prepared by EI-MS (150 C) of the N-phenoxyphthalimide (9). S 5
6 Figure S9. Associative ion-molecule reaction between acetone and m/z 104 radical cations prepared by FVT-EI-MS (510 C) of the N-phenoxyphthalimide (9). Figure S10. Radical cations 1 + : geometrical parameters of the optimized structure at the B3LYP/6-31+G(d,p) level of theory. S 6
7 Figure S11. Radical cations 8 + : geometrical parameters of the optimized structure at the B3LYP/6-31+G(d,p) level of theory. S 7
8 Table S1. Electronic energy (Hartree) and ZPE (kj/mol) for the molecules and ions relevant to the associative io,/molecule reactions between ions 1 + and 8 + and acetone: energies obtained at the B3LYP/6-31+G(d,p) level of theory Electronic energy (Hartree) Zero-point vibrational energy (kj/mol) -344, , , , , , , , , , , , , , , , , , , , , ,1598 S 8
9 -423, ,1661 Table S2. Optimized geometries for the prinicpal ions relevant to the associative io,/molecule reactions between ions 1 + and 8 + and acetone: structures obtained at the B3LYP/6-31+G(d,p) level of theory. Cartesian Coordinates S 9
10 S 10
11 S 11
12 S 12
13 S 13
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