Photoionization and dissociation study of 2-methyl-2-propen-1-ol: Experimental and theoretical insights
| Autor: | Zhao-hui Li, Sun Ruirui, Xuan Lin, Hang Zhang, Huang-huang Wang, Qinghui Meng, Xiaobin Shan, Jun Chen, Liusi Sheng, Ye-peng Yu, Li Yanbo, Fuyi Liu |
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| Rok vydání: | 2019 |
| Předmět: |
Physics
Hydrogen Analytical chemistry chemistry.chemical_element 02 engineering and technology Photoionization Photon energy 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Ion chemistry Molecule Physical and Theoretical Chemistry Ionization energy 0210 nano-technology Molecular beam |
| Zdroj: | Chinese Journal of Chemical Physics. 32:306-312 |
| ISSN: | 2327-2244 1674-0068 |
| DOI: | 10.1063/1674-0068/cjcp1805089 |
| Popis: | The photoionization and dissociation of 2-methyl-2-propen-1-ol (MPO) have been investigated by using molecular beam experimental apparatus with tunable vacuum ultraviolet synchrotron radiation in the photon energy region of 8.0 $-$ 15.5 eV. The photoionization efficiency (PIE) curves for molecule ion and fragment ions: C $_4$ H $_8$ O $^+$ , C $_4$ H $_7$ O $^+$ , C $_3$ H $_5$ O $^+$ , C $_4$ H $_7$ $^+$ , C $_4$ H $_6$ $^+$ , C $_4$ H $_5$ $^+$ , C $_2$ H $_4$ O $^+$ , C $_2$ H $_3$ O $^+$ , C $_3$ H $_6$ $^+$ , C $_3$ H $_5$ $^+$ , C $_3$ H $_3$ $^+$ , CH $_3$ O $^+$ , CHO $^+$ have been measured, and the ionization energy (IE) and the appearance energies (AEs) of the fragment ions have been obtained. The stable species and the first order saddle points have been calculated on the CCSD(T)/cc-pvTZ//B3LYP/6-31+G(d, p) level. With combination of theoretical and experimental results, the dissociative photoionization pathways of 2-methyl-2-propen-1-ol are proposed. Hydrogen migrations within the molecule are the dominant processes in most of the fragmentation pathways of MPO. |
| Databáze: | OpenAIRE |
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