Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus

IMPACT FACTOR 2017: 1.414

CiteScore 2018: 1.15

SCImago Journal Rank (SJR) 2018: 0.370
Source Normalized Impact per Paper (SNIP) 2018: 0.431

See all formats and pricing
More options …
Volume 36, Issue 12


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

Alberto Modelli / Giuseppe Distefano
  • Istituto dei Composti del Carbonio Contenenti Eteroatomi e Loro Applicazioni del C.N.R., Ozzano Emilia (BO), Italy
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-1981-1214


The 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.

About the article

Received: 1981-10-10

Published Online: 2014-06-02

Published in Print: 1981-12-01

Citation Information: Zeitschrift für Naturforschung A, Volume 36, Issue 12, Pages 1344–1351, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-1981-1214.

Export Citation

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

Andrei Ipatov, Antony Fouqueau, Carlos Perez del Valle, Felipe Cordova, Mark E. Casida, Andreas M. Köster, Alberto Vela, and Christine Jödicke Jamorski
Journal of Molecular Structure: THEOCHEM, 2006, Volume 762, Number 1-3, Page 179

Comments (0)

Please log in or register to comment.
Log in