Substituent Effects on the Electron Affinities and Ionization Energies of Tria-, Penta-, and Heptafulvenes: A Computational Investigation

2010 ◽  
Vol 75 (23) ◽  
pp. 8060-8068 ◽  
Author(s):  
Christian Dahlstrand ◽  
Kaoru Yamazaki ◽  
Kristine Kilså ◽  
Henrik Ottosson
Keyword(s):  
Substituent Effects ◽  
Electron Affinities ◽  
Computational Investigation ◽  
Ionization Energies

Electron affinities of benzaldehydes. Substituent effects on stabilities of aromatic radical anions

1993 ◽  
Vol 34 (26) ◽  
pp. 4223-4226 ◽  
Author(s):  
Masaaki Mishima ◽  
Chul Huh ◽  
Hirotaka Nakamura ◽  
Mizue Fujio ◽  
Yuho Tsuno
Keyword(s):  
Substituent Effects ◽  
Radical Anions ◽  
Electron Affinities ◽  
Aromatic Radical

On an Ionic Approximation to Donor-Acceptor and Ion-Molecule Bonding, with Reference to Solvation Effects

1975 ◽  
Vol 30 (6-7) ◽  
pp. 845-854
Author(s):  
G.van Hooydonk
Keyword(s):  
Chemical Bonding ◽  
General Scheme ◽  
Ion Solvation ◽  
Electron Affinities ◽  
Neutral Species ◽  
Ionization Energies ◽  
Solvation Effects ◽  
Donor Acceptor ◽  
Molecule Interactions

Abstract An ionic, i. e. essentially electrostatic, approximation to donor-acceptor bonding between neutral species, ion-molecule interactions and corresponding solvation effects is forwarded. Drago's E-C equation for donor-acceptor reactions and the elimination of solvation procedure (ESP), presented by Drago et al., can consistently by incorporated in the general scheme. The theory yields further correct values for bulk ion-solvation enthalpies of cations H+,Li+,Na+,K+,Rb+ in water with the aid of ionization energies and electron affinities only. The formulae deduced for these types of chemical bonding represent the equivalent of the electronegativity-based theory for the description of ordinary chemical bonding between atoms, introduced earlier.

Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides

2019 ◽  
Vol 31 (1) ◽  
pp. 411-421
Author(s):  
Masoumeh Ghahremani ◽  
Hamed Bahrami ◽  
Hamed Douroudgari ◽  
Morteza Vahedpour
Keyword(s):  
Theoretical Prediction ◽  
Gas Phase ◽  
Electron Affinities ◽  
Ionization Energies ◽  
Gas Phase Basicities

L. C. B. O.: An Easy Method to Predict Valence Ionization Energies. Application to Substituted Benzenes

1981 ◽  
Vol 36 (12) ◽  
pp. 1344-1351 ◽  
Author(s):  
Alberto Modelli ◽  
Giuseppe Distefano
Keyword(s):  
Conformational Analysis ◽  
Ionization Energy ◽  
Internal Standard ◽  
Electron Affinities ◽  
Easy Method ◽  
Simple Method ◽  
Substituted Benzenes ◽  
Ionization Energies ◽  
Monosubstituted Benzenes ◽  
Coulomb Integrals

AbstractThe linear combination bond orbitals (L.C.B.0.) MO treatment has been used to reproduce the π ionization energies of several ortho-, meta-and para-disubstituted benzenes. The Coulomb integral of the substituent π orbitals and their resonance integrals with the ring π orbitals have been obtained from the spectra of the corresponding monosubstituted benzenes, using the same procedure for all the compounds under examination. The ring Coulomb integrals have been chosen taking, as an internal standard, the experimental ionization energy value of the π[a2) orbital, non interacting by symmetry in the monosubstituted and in the para-disubstituted compounds. An application of this simple method to conformational analysis and to electron affinities is also shown.

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