Ion Dissociation Dynamics of 1,2,3,4-Tetrahydronaphthalene: Tetralin as a Test Case For Hydrogenated Polycyclic Aromatic Hydrocarbons.
Malick DiedhiouBrandi J WestJordy BouwmanPaul M MayerPublished in: The journal of physical chemistry. A (2019)
The unimolecular dissociation of ionized tetralin was probed by tandem mass spectrometry, imaging photoelectron photoion coincidence (iPEPICO) spectroscopy, and theory. The major reactions observed were the loss of the hydrocarbons CH3•, C2H4, and C3H5• together with H•-atom loss. RRKM modeling of the iPEPICO data suggested a two-well potential energy surface. Ionized tetralin can lose all four neutrals via H-shift and ring-opening reactions or CH3• and C2H4 after interconversion to the 1-methylindane ion, a process similar to that found for ionized 1,2-dihydronaphthalene (isomerizing to form the 1-methylindene ion structure). This was confirmed at the B3LYP/6-31+G(d,p) level of theory, and potential mechanisms for all reactions are described. The ionization energy of tetralin was established from the threshold photoelectron spectrum to be 8.46 ± 0.01 eV.
Keyphrases
- tandem mass spectrometry
- polycyclic aromatic hydrocarbons
- high resolution
- gas chromatography
- ultra high performance liquid chromatography
- high performance liquid chromatography
- liquid chromatography
- electron transfer
- simultaneous determination
- room temperature
- solid phase extraction
- mass spectrometry
- human health
- electronic health record
- high resolution mass spectrometry
- molecular dynamics simulations
- big data
- risk assessment
- machine learning
- climate change
- deep learning
- artificial intelligence