Correlations between spectroscopic properties of aromatic molecules and fragmentation rates of their metastable molecular ions in a mass spectrometer

1982 ◽  
Vol 60 (19) ◽  
pp. 2484-2499 ◽  
Author(s):  
Robert K. Boyd ◽  
Bori Shushan
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Mass Spectrometer ◽  
Aromatic Hydrocarbons ◽  
Spectroscopic Properties ◽  
Molecular Ions ◽  
Steric Interaction ◽  
Quasi Equilibrium ◽  
Ancillary Data ◽  
Free Region ◽  
Polycyclic Aromatic

Unexpected correlations have been found between spectroscopic (uv and nmr) properties of some aromatic systems (specifically polycyclic aromatic hydrocarbons and chlorinated biphenyls) and fragmentation rates of the corresponding metastable molecular ions in a field-free region of a mass spectrometer. The meaning of these empirical correlations is explored via the quasi-equilibrium theory of mass spectra. For the case of the polycyclic aromatic hydrocarbons for which more complete ancillary data are available, a reasonably self-consistent account of the correlations can be obtained via the ionisation energy as the crucial parameter. The case of the chlorinated biphenyls is less clear, due to a lack of subsidiary data. However, the best explanation available appears to involve a systematic shift in the energy deposition function with increasing steric interaction around the biphenyl linkage.

scholarly journals POLYCYCLIC AROMATIC HYDROCARBONS IN THE ORGANIC PHASE EXTRACTED FROM CHARCOAL FOR BARBECUE

2018 ◽  
Vol 41 (5) ◽  
Author(s):  
Ananias Francisco Dias Júnior ◽  
Carlos Rogério Andrade ◽  
José Otávio Brito ◽  
Simone Possedente Lira ◽  
Azarias Machado de Andrade ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Mass Spectrometer ◽  
Apparent Density ◽  
Organic Phase ◽  
Aromatic Hydrocarbons ◽  
Calorific Value ◽  
Gas Chromatograph ◽  
Polycyclic Aromatic ◽  
The City

ABSTRACT Charcoal is a widely used product for barbecue, however, its quality for said use has not been well studied. Polycyclic aromatic hydrocarbons (PAHs) are a class of carcinogenic compounds that can be present in charcoal. Thus, the objective of this study was to analyze the organic phase extracted from charcoal by organic solvents, regarding the presence of PAHs. For this, a commercial charcoal brand was acquired, collected in establishments in the city of Piracicaba, São Paulo. Complementary tests were carried out to identify the wood used in the production of charcoal, such as determination of humidity, apparent density, immediate composition, calorific value, and combustion index. The organic phase extracted from the charcoal using cyclohexane was analyzed in a gas chromatograph coupled to a mass spectrometer (GC/MS) for identification of a class of sixteen PAHs. In general, charcoal presented regular characteristics for barbecue. All PAHs analyzed were detected in the organic phase extracted from the charcoal, but the observed values were below the quantified limit determined

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