Determination of first ionization potentials from spectra of electronic energy loss in the vapor of polyatomic organic compounds

Казаков, С. М.; Kaputerko, M. N.; Suchkov, V. A.

doi:10.1007/bf02676768

Cited by 7 publications

(8 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This value is in good agreement with the results of Ref. [12] where the first ionization potential of 8.7 eV is determined from the electron energy loss and optical absorption spectra. …”

Section: Full Ionization Cross-sectionsupporting

confidence: 87%

Dissociative ionization of 1,4-bis(2,5-phenyloxazolyl)benzene

Romanova

Кухто

Zavilopulo

et al. 2009

International Journal of Mass Spectrometry

View full text Add to dashboard Cite

“…This value is in good agreement with the results of Ref. [12] where the first ionization potential of 8.7 eV is determined from the electron energy loss and optical absorption spectra. …”

Section: Full Ionization Cross-sectionsupporting

confidence: 87%

Dissociative ionization of 1,4-bis(2,5-phenyloxazolyl)benzene

Romanova

Кухто

Zavilopulo

et al. 2009

International Journal of Mass Spectrometry

View full text Add to dashboard Cite

“…Similarly, for PYR we use the mean and standard deviation of the collection of reported PYR IPs 40 to estimate the uncertainty distribution for PYR’s k OH .…”

Section: Methodsmentioning

confidence: 99%

Quantitative Assessment of Parametric Uncertainty in Northern Hemisphere PAH Concentrations

Thackray

Friedman

Selin

2015

Environ. Sci. Technol.

View full text Add to dashboard Cite

We quantitatively examine the relative importance of uncertainty in emissions and physicochemical properties (including reaction rate constants) to Northern Hemisphere (NH) and Arctic polycyclic aromatic hydrocarbon (PAH) concentrations, using a computationally-efficient numerical uncertainty technique applied to the global-scale chemical transport model GEOS-Chem. Using polynomial chaos (PC) methods, we propagate uncertainties in physicochemical properties and emissions for the PAHs benzo[a]pyrene, pyrene and phenanthrene to simulated spatially-resolved concentration uncertainties. We find that the leading contributors to parametric uncertainty in simulated concentrations are the black carbon-air partition coefficient and oxidation rate constant for benzo[a]pyrene, and the oxidation rate constants for phenanthrene and pyrene. NH geometric average concentrations are more sensitive to uncertainty in the atmospheric lifetime than to emissions rate. We use the PC expansions and measurement data to constrain parameter uncertainty distributions to observations. This narrows a priori parameter uncertainty distributions for phenanthrene and pyrene, and leads to higher values for OH oxidation rate constants and lower values for European PHE emission rates.

show abstract

“…The value for the electron affinity of pyrene is taken from the calculations using BP86, since B3LYP yields no energetically stable anion (see Table 1). and electron affinities of pyrene and coronene are 7.7, 7.21, 0.59, and 0.47 eV, respectively (Kazakov et al 1999;Schroeder et al 2001;Chen & Cooks 1995;Duncan et al 1999). By comparison, both are underestimated by 0.5−1 eV for both molecules.…”

Section: Speciesmentioning

confidence: 93%

Coronene and pyrene (5, 7)-member ring defects

Oettl

Huber

Kimeswenger

et al. 2014

A&A

View full text Add to dashboard Cite

Context. Polycyclic aromatic hydrocarbons (PAHs) are known today to be one of the carriers of the ubiquitous aromatic infrared (IR) bands. The IR spectra of many astrophysical objects show IR emission features derived from PAH molecules of different size. Space-based observations have shown that these IR emission features are omnipresent and can be found in most objects. However, some of the characteristics of the emitting population remain unclear. The emission bands show details that cannot be explained so far. These unidentified IR features require more laboratory and observational investigations. Aims. We present a theoretical study of the IR spectra of PAHs containing (5, 7)-member ring defects, focusing on pyrene (C 16 H 10 ) and coronene (C 24 H 12 ). Methods. Using density functional theory, we investigated the effects of these defects on the IR spectra of pyrene and coronene and their cations and anions. In addition, we explored parts of the potential energy surface of the neutral species and discuss alternative formation pathways.Results. The addition of (5, 7)-membered ring defects in pyrene and coronene results in a change of the IR spectra: both molecules lose their typical spectroscopic signature. We find shifts in the positions of the band as well as different intensities and an increase in the number of features. The boundaries in terms of the size of the PAHs exhibiting a (5, 7)-membered ring defect are studied and shown. Investigating the minimum energy pathway leads to a result of 8.21 eV for pyrene and 8.41 eV for coronene as the minimum activation barriers for the transformation from ground to defected state. Whereas pyrene retains some of its symmetry because of the symmetry exhibited by the Stone-Wales defect itself, coronene loses much more of its symmetry. The formation of these (5, 7)-ring defects in PAHs may be well supported in asymptotic giant branch stars or planetary nebulae. These environments strongly enable the transition from the ground to the defected state. Therefore the knowledge of the IR spectra of these molecules will support future investigations aiming for a thorough understanding of the unidentified IR emission bands.

show abstract

Determination of first ionization potentials from spectra of electronic energy loss in the vapor of polyatomic organic compounds

Cited by 7 publications

References 10 publications

Dissociative ionization of 1,4-bis(2,5-phenyloxazolyl)benzene

Dissociative ionization of 1,4-bis(2,5-phenyloxazolyl)benzene

Quantitative Assessment of Parametric Uncertainty in Northern Hemisphere PAH Concentrations

Coronene and pyrene (5, 7)-member ring defects

Contact Info

Product

Resources

About