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Quantitative Orbital Analysis of Structural Problems at the Ab-Initio Scf-Mo Level

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Computational Theoretical Organic Chemistry

Part of the book series: NATO Advanced Study Institutes Series ((ASIC,volume 67))

Abstract

Qualitative Perturbational Molecular Orbital (PMO) procedures have prooved to be a very useful instrument for analysing the energy effects associated with the orbital interactions occurring between the component fragments and for understanding a variety of chemical-problems (1–7). The methodology employed in these studies is founded upon One Electron Molecular Orbital (OEMO) theory and usually involves the following steps: (i) sequential dissection of the molecule under consideration into component fragments; (ii) construction of the group MO’s of each fragment; (iii) evaluation of the interaction energy which obtains in the course of the union of the component fragments to yield the composite system in a specified geometry.

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Authors and Affiliations

  1. Istituto di Chimica Organica, Viale Risorgimento 4, Bologna, Italy

    Fernando Bernardi & Andrea Bottoni

Authors
  1. Fernando Bernardi
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  2. Andrea Bottoni
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Toronto, Toronto, Ontario, Canada

    I. G. Csizmadia

  2. Centre de Mécanique Ondulatoire Appliquée, Centre National de la Recherche Scientifique, Paris, France

    R. Daudel

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© 1981 D. Reidel Publishing Company, Dordrecht, Holland

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Bernardi, F., Bottoni, A. (1981). Quantitative Orbital Analysis of Structural Problems at the Ab-Initio Scf-Mo Level. In: Csizmadia, I.G., Daudel, R. (eds) Computational Theoretical Organic Chemistry. NATO Advanced Study Institutes Series, vol 67. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-8472-1_11

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  • DOI: https://doi.org/10.1007/978-94-009-8472-1_11

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-8474-5

  • Online ISBN: 978-94-009-8472-1

  • eBook Packages: Springer Book Archive

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