Bound Electron Enhanced Radiosensitisation of Nimorazole upon Charge Transfer
Abstract
:1. Introduction
2. Results
3. Discussion
3.1. Parent Anion
3.2. NO2− Formation
3.3. Other Fragment Anions
4. Materials and Methods
4.1. The Crossed Molecular Beam Setup in the Lisbon Laboratory
4.2. Theoretical Methods
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Mass (u) | Mass (u) [2,3] | Assignment | Major Source of Fragmentation | |
---|---|---|---|---|
26, 27 | 26 | CN−, 13CN− | 4-nitromidazole ring | |
30 | − | NO− | 4-nitromidazole ring | |
38 | − | C2N−/C3H2− | ||
39 | − | C2HN−/C3H3− | ||
40 | − | C2H2N− | ||
41 | − | C2H3N−/CHN2− | ||
42 | 42 | CNO− | 4-nitromidazole ring | |
43 | − | CHNO− | ||
46, 47, 48 | 46, 48 | NO2−, 15NO2−, 14N18OO− | 4-nitromidazole ring | |
52 | − | C3H2N− | ||
56 | − | C2H2NO−/C3H6N− | 4-nitromidazole ring | |
64 | − | C3N2− | ||
65 | 65 | C3HN2− | ||
66 | − | C3H2N2− | ||
67 | 67 | C3H3N2− | ||
68 | − | C3H4N2− | ||
69 | − | C3H5N2− | ||
79 | − | C4H3N2− | ||
80 | − | C4H2NO− | ||
81 | − | C3HN2O−/C4H3NO− | morpholine ring | |
82 | 82 | C3H2N2O−/C4H4NO− | ||
83 | 83 | C3H3N2O−/C4H5NO− | ||
84 | − | C3H4N2O−/C4H6NO− | ||
86 | − | C4H8NO− | ||
93 | − | C4HN2O− | ||
94 | − | C3N3O− | ||
95 | − | C4H3N2O− | ||
96 | − | C3H2N3O− | ||
97 | 97 | C3H3N3O− | ||
108 | − | C4H2N3O− | ||
109 | − | C4HN2O2− | ||
111 | − | C4H3N2O2− | ||
112 | 112 | C3H2N3O2− | ||
113 | − | C4H5N2O2− | ||
114 | − | C3H4N3O2− | ||
126 | − | C4H4N3O2− | ||
134 | − | C5N3O2− | ||
138 | − | C5H4N3O2− | ||
139 | − | C4H3N4O2− | ||
− | 178 | (NIMO–NO2–2H)− | ||
196 | 196 | (NIMO–NO)− | ||
− | 208 | (NIMO–H2O)− | ||
− | 209 | (NIMO–OH)− | ||
210 | 210 | (NIMO–O)− | ||
225 | 225 | (NIMO–H)− | ||
226, 227, 228, 229 | 226 | NIMO•– and its isotopes |
K+ Energy Loss Feature (eV) | VEA (eV) | Calculated VE of MO (eV) | Assignment | EA Resonances [2,3] |
---|---|---|---|---|
4.74 ± 0.07 | −0.40 ± 0.07 | 4.81 | LUMO + 50 | 0.41 |
6.11 ± 0.04 | −1.77 ± 0.04 | 5.69 | LUMO + 60 | 1.49, 1.93 |
7.21 ± 0.03 | −2.87 ± 0.03 | 7.01 | LUMO + 70 | 2.97 |
8.17 ± 0.06 | −3.83 ± 0.06 | 8.28 | LUMO + 80 | 3.53, 3.6 |
9.55 ± 0.11 | −5.21 ± 0.11 | 9.17 | LUMO + 90 | – |
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Kumar, S.; Ben Chouikha, I.; Kerkeni, B.; García, G.; Limão-Vieira, P. Bound Electron Enhanced Radiosensitisation of Nimorazole upon Charge Transfer. Molecules 2022, 27, 4134. https://doi.org/10.3390/molecules27134134
Kumar S, Ben Chouikha I, Kerkeni B, García G, Limão-Vieira P. Bound Electron Enhanced Radiosensitisation of Nimorazole upon Charge Transfer. Molecules. 2022; 27(13):4134. https://doi.org/10.3390/molecules27134134
Chicago/Turabian StyleKumar, Sarvesh, Islem Ben Chouikha, Boutheïna Kerkeni, Gustavo García, and Paulo Limão-Vieira. 2022. "Bound Electron Enhanced Radiosensitisation of Nimorazole upon Charge Transfer" Molecules 27, no. 13: 4134. https://doi.org/10.3390/molecules27134134