Ion Dissociation Dynamics of 1,2,3,4-Tetrahydronaphthalene: Tetralin as a Test Case For Hydrogenated PAHs.
Summary of "Ion Dissociation Dynamics of 1,2,3,4-Tetrahydronaphthalene: Tetralin as a Test Case For Hydrogenated PAHs."
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.
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Journal Details
This article was published in the following journal.
Name: The journal of physical chemistry. A
ISSN: 1520-5215
Pages:
Links
- PubMed Source: http://www.ncbi.nlm.nih.gov/pubmed/31794665
- DOI: http://dx.doi.org/10.1021/acs.jpca.9b09511
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Medical and Biotech [MESH] Definitions
8-hydroxy-2-(di-n-propylamino)tetralin
A serotonin 1A-receptor agonist that is used experimentally to test the effects of serotonin.
Guanine Nucleotide Dissociation Inhibitors
Protein factors that inhibit the dissociation of GDP from GTP-BINDING PROTEINS.
Tetrahydronaphthalenes
Partially saturated 1,2,3,4-tetrahydronaphthalene compounds.
Rho Guanine Nucleotide Dissociation Inhibitor Alpha
An abundantly-expressed rho GDP-dissociation inhibitor subtype that regulates a broad variety of RHO GTPASES.
Rho Guanine Nucleotide Dissociation Inhibitor Gamma
A rho GDP-dissociation inhibitor subtype that has a unique C-terminal alpha helical membrane-binding domain. It is found bound to CYTOPLASMIC VESICLES such as those associated with the GOLGI APPARATUS.
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