Studies of Ionization Efficiency. Part II. The Ionization Potentials of Some Organic Molecules

1952 ◽  
Vol 20 (6) ◽  
pp. 1021-1023 ◽  
Author(s):  
J. D. Morrison ◽  
A. J. C. Nicholson
Keyword(s):  
Organic Molecules ◽  
Ionization Efficiency ◽  
Ionization Potentials

scholarly journals Prediction of vertical ionization potentials for organic compounds by integral characteristics of optical spectra and the number of protons in molecules

2019 ◽  
Vol 58 (6) ◽  
pp. 62-72
Author(s):  
Mikhail Yu. Dolomatov ◽  
◽  
Kamil F. Latypov ◽  
Ella A. Kovaleva ◽  
◽  
...  
Keyword(s):  
Oscillator Strength ◽  
Organic Compounds ◽  
Molecular Electronics ◽  
Electrostatic Interactions ◽  
Organic Molecules ◽  
Ionization Potentials ◽  
Basis Set ◽  
Linear Regression Models ◽  
Practical Applications ◽  
Vertical Ionization Potentials

In this review, the authors summarize the results of the first vertical ionization potentials with the structural and spectral integral descriptors of organic compounds: the integral oscillator strength defined in the visible or UV regions of the spectrum and the total number of protons in organic molecules. The adequate non-linear regression models relating the potentials of ionization as functions of the integral oscillator strength in the range between 6.53 eV and 1.63 eV (from 190 to 760 nm) and the total number of protons in organic molecules. The regularities were allowing to estimate the first ionization potentials for organic oxygen – and nitrogen-containing compounds established. The established regularities are interpreted as the influence of exchange and electrostatic interactions on the energies of the highest occupied molecular orbitals. The ionization potentials were calibrated according to the method of Hartree-Fock (RHF) method using 6-31G(d,p) basis set from the Koopmans' theorem. The obtained models allow us to estimate first ionization potentials of organic oxygen-and nitrogen-containing molecular systems by the integral oscillator strength and by the number of protons with an accuracy of 0.4 to 9%. This accuracy is quite suitable for practical applications. The research results can be used in chemistry, photochemistry, molecular electronics, photonics, and physical chemistry to study electron transfer processes, the characteristics of the band structure of nanoparticles. The present paper examples confirmed by statistical data processing.

Photoreactions of Small Organic Molecules

1973 ◽  
Vol 28 (6) ◽  
pp. 1021-1031 ◽  
Author(s):  
D. Reinke ◽  
R. Kraessig ◽  
H. Baumgärtel
Keyword(s):  
Synchrotron Radiation ◽  
Energy Range ◽  
Photon Energy ◽  
Organic Molecules ◽  
Ionization Potentials ◽  
Bond Energies ◽  
Small Organic Molecules ◽  
Fragment Ions ◽  
Ionization Processes ◽  
Threshold Energies

The photoionization curves and the threshold energies for the molecules vinylchloride, vinylfluoride, 1,1-difluoroethylene and their abundant fragment ions have been measured with synchrotron radiation in the photon energy range from 10 - 23 eV. Appearance potentials were used to calculate heats of formation, bond energies and ionization potentials. The structure of ion efficiency curves is discussed in terms of different ionization processes.

scholarly journals Ionization Potentials of Some Organic Molecules. II. Aliphatic Compounds

1956 ◽  
Vol 29 (4) ◽  
pp. 504-507 ◽  
Author(s):  
Itiro Omura ◽  
Keniti Higasi ◽  
Hiroaki Baba
Keyword(s):  
Organic Molecules ◽  
Ionization Potentials ◽  
Aliphatic Compounds
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