scholarly journals Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Solvation Energies of Their Radical Anions

2007 ◽  
Vol 111 (18) ◽  
pp. 3672-3672
Author(s):  
Leon D. Betowski ◽  
Mark Enlow ◽  
Lee Riddick ◽  
Donald H. Aue
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Radical Anions ◽  
Electron Affinities ◽  
Solvation Energies ◽  
Polycyclic Aromatic

Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Solvation Energies of Their Radical Anion

2006 ◽  
Vol 110 (47) ◽  
pp. 12927-12946 ◽  
Author(s):  
Leon D. Betowski ◽  
Mark Enlow ◽  
Lee Riddick ◽  
Donald H. Aue
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Radical Anion ◽  
Electron Affinities ◽  
Solvation Energies ◽  
Polycyclic Aromatic

Electron affinities of aza-substituted polycyclic aromatic hydrocarbons

1989 ◽  
Vol 67 (10) ◽  
pp. 1628-1631 ◽  
Author(s):  
Glen W. Dillow ◽  
P. Kebarle
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Radical Anions ◽  
Electron Affinities ◽  
Reduction Potentials ◽  
Dilute Gas ◽  
Solvation Energies ◽  
Polycyclic Aromatic ◽  
Electron Reduction

Electron affinities for aza-substituted polycyclic aromatics were determined from measurements of electron transfer equilibria in the dilute gas phase with a pulsed electron high pressure mass spectrometer (PHPMS). These are (in kcal/mol): quinazoline (12.7), quinoxaline (15.8), cinnoline (16.0), acridine (20.3), benzo[c]cinnoline (20.6), pyrido[2,3-b]pyrazine (22.5), phenazine (29.5). Solvation energies of the corresponding radical anions in acetonitrile and dimethylformamide are derived from the gas phase data and literature on electron reduction potentials in solution. An observed linear relationship between the electron affinities and the reduction potentials allows estimates of electron affinities to be made for 12 aza compounds whose EA's are too low to be measured with the present method. Keywords: aza-substituted aromatic hydrocarbons, electron affinities, electron transfer, radical anions, reduction potentials, solvation energies of radical anions, stabilities of radical anions.

Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

2008 ◽  
Vol 454 (1-3) ◽  
pp. 30-35 ◽  
Author(s):  
Petar D. Todorov ◽  
Carola Koper ◽  
Joop H. van Lenthe ◽  
Leonardus W. Jenneskens
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic

Electron Affinities of Polycyclic Aromatic Hydrocarbons by Means of B3LYP/6-31+G* Calculations

2006 ◽  
Vol 110 (20) ◽  
pp. 6482-6486 ◽  
Author(s):  
Alberto Modelli ◽  
Laura Mussoni ◽  
Daniele Fabbri
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic

ROTATIONAL SPECTRA OF A SERIES OF POLYCYCLIC AROMATIC HYDROCARBONS

2021 ◽  
Vol 0 (1) ◽  
pp. 56-65
Author(s):  
M.G. FAYZULLIN ◽  
◽  
E.YU. PANKRATYEV ◽  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Dipole Moment ◽  
Aromatic Hydrocarbons ◽  
Radical Cations ◽  
Microwave Spectrum ◽  
Neutral Molecule ◽  
Radical Anions ◽  
Radical Ions ◽  
Rotational Spectra ◽  
Polycyclic Aromatic

A theoretical study of the rotational spectra of a number of polycyclic aromatic hydrocarbons (PAHs) was carried out on the basis of quantum-chemical calculations by PRIRODA program in the PBE/3ζ approximation. Calculations are given for neutral molecules, their radical anions and radical cations in the rigid top approximation. Twelve neutral PAHs under study have no dipole moment and are not of interest for rotational spectroscopy. Thirteen neutral PAHs have a dipole moment not exceeding 0.09 Debye and, under certain conditions, can be studied in the microwave region. The remaining six compounds are PAHs with methyl and phenyl substituents, their dipole moments are 0.32-0.65 Debye, which makes it possible to study their microwave spectrum. For radical ions, the situation with the dipole moment is as follows: if a neutral molecule does not have a dipole moment, then the corresponding radical ion does not have it either; if the dipole moment of a neutral molecule is nonzero, then for radical ions it increases at least several times. For example, in the benzo [b] chrysene radical anion, the μa-component component of the dipole moment increases by 250 times, the μb-component by 7 times, and the total dipole moment by about 100 times. This effect is more pronounced for radical anions than for radical cations. In this case, it becomes possible to detect the spectrum of if not a neutral molecule, then at least one of its charge states. For a number of compounds, the patterns of various spectroscopic parameters depending on the number of carbon atoms in PAHs were found. In the B3LYP/6-31G(d,p) approximation, quartic centrifugal distortion constants were calculated for five compounds, and their effect on the rotational spectrum was estimated: for many compounds under study, they can have a significant effect on the microwave spectrum. With an increase in PAHs, the centrifugal constants decrease indicating an increase in the rigidity of the molecules. Thus, substituted neutral PAHs, as well as a number of radical ions, may be of interest for experimental studies in laboratory conditions and in space.

Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria

1993 ◽  
Vol 115 (17) ◽  
pp. 7818-7822 ◽  
Author(s):  
Louis Crocker ◽  
Tiebang Wang ◽  
Paul Kebarle
Keyword(s):  
Electron Transfer ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic

Electron Affinities of Polycyclic Aromatic Hydrocarbons

2001 ◽  
Vol 105 (3) ◽  
pp. 524-528 ◽  
Author(s):  
Jonathan C. Rienstra-Kiracofe ◽  
Christopher J. Barden ◽  
Shawn T. Brown ◽  
Henry F. Schaefer
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic
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