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

Diamagnetic anisotropy of some organic molecules

1964 ◽  
Vol 256 (1073) ◽  
pp. 357-387 ◽  
Keyword(s):  
Compact Group ◽  
Aromatic Compounds ◽  
Organic Molecules ◽  
Heavy Atom ◽  
Molecular Shape ◽  
Aliphatic Chain ◽  
Aliphatic Compounds ◽  
Diamagnetic Anisotropy ◽  
Molecular Anisotropy ◽  
Bond Character

The diamagnetic anisotropies of crystals of aromatic and aliphatic compounds, mostly of known structure, have been measured, and the principal molecular susceptibilities deduced from these and the molecular orientations. In a few cases where the absolute susceptibility is not known with certainty, the molecular anisotropy may, nevertheless, be calculated with a good degree of accuracy. The molecular susceptibilities and anisotropy are related to the molecular shape and constitution, and to the bond character; and in the case of aromatic compounds they are strongly influenced by substitution, which, in general, markedly decreases the anisotropy. This decrease varies not only with the nature of the substituents (heavy atom, compact group or aliphatic chain) but with their positions on the nucleus. This may give some information concerning the effect of substitution on conjugation, especially when correlated with changes in bond lengths and angles.

Linear free energy relationships. VIII. Ionization potentials of aliphatic compounds

1977 ◽  
Vol 55 (14) ◽  
pp. 2637-2641 ◽  
Author(s):  
Harry W. Gibson
Keyword(s):  
Free Energy ◽  
Solution Phase ◽  
Ionization Potentials ◽  
Linear Free Energy Relationships ◽  
Aliphatic Compounds ◽  
Linear Free Energy ◽  
Energy Relationships ◽  
Ring Nitrogen ◽  
Substituent Constants ◽  
A Site

Ionization potentials (IP) of HX, CH3X, C2H5X, and i-C3H7X, where X is a substituent with non-bonded electrons, are directly proportional to ionization potentials of 4-substituted quinuclidines. This is taken as evidence that in general the energy required to remove an electron from a substituent X, as is the case in HX, CH3X, C2H5X, and i-C3H7X, is directly proportional to the energy required to remove an electron from a site remote from the substituent, as in the quinuclidines in which an electron is lost from the ring nitrogen. Furthermore, the IP's of the HX-i-C3H7X series are directly proportional to inductive substituent constants, σI, providing a valuable correlation between gas and solution phase behavior.

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.

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