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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

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1865-7109
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Volume 36, Issue 12

Issues

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
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Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-1981-1214

Abstract

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.

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© 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

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