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Unified Valence Bond Theory of Electronic Structure

Applications

  • Nicolaos Demetrios Epiotis

Part of the Lecture Notes in Chemistry book series (LNC, volume 34)

Table of contents

  1. Front Matter
    Pages N2-VIII
  2. The Conceptual Power of Molecular Orbital - Valence Bond (MOVB) Theory

    1. Front Matter
      Pages 1-11
    2. Nicolaos Demetrios Epiotis
      Pages 12-59
    3. Nicolaos Demetrios Epiotis
      Pages 60-103
    4. Nicolaos Demetrios Epiotis
      Pages 104-150
    5. Nicolaos Demetrios Epiotis
      Pages 151-185
    6. Nicolaos Demetrios Epiotis
      Pages 265-298
    7. Nicolaos Demetrios Epiotis
      Pages 299-340
    8. Nicolaos Demetrios Epiotis
      Pages 358-371
  3. Beyond Monodeterminantal MO Theory

  4. Epilogue

    1. Nicolaos Demetrios Epiotis
      Pages 560-583
  5. Errata

    1. Nicolaos Demetrios Epiotis
      Pages 584-585
  6. Back Matter
    Pages 587-589

About this book

Introduction

The bond diagrammatic representation of molecules is the foundation of MOVB theory. To a certain extent, this kind of representation is analogous to the one on which "resonance theory" is based and this fact can be projected by a comparison of the various ways in which MOVB theory depicts a species made up of three core and two ligand MO's which define two subsystems containing a total of six electrons and the ways in which "resonance theory" (i. e. , qualitative VB theory) depicts a six-electron-six-AO species such as the pi system of CH =CH-CH=CH-CH=O. The 2 different pictorial representations are shown in Scheme 1 so that the analogies are made evident. First of all, the total MOVB diagrammatic representation of the 6/5 species is obtained by a linear combination of three complete bond diagrams, as in Al, which describe the optimal linear combination of!l! MOVB Configuration Wavefunctions (CW's). By the same token, a total VB diagrammatic representation of the 6/6 species can be obtained by writing a "dot structure", as in Bl, and taking this to mean the optimal linear combination of all VB CW's. Next, we can approxi­ mate the MOVB wavefunction of the 6/5 species by one complete (or detailed) bond dia­ gram" (A2). No simple VB representation analogy can be given in this case. Alterna­ tively, we can approximate the MOVB wavefunction by a linear combination of compact bond diagrams, as in A3, in the way described before.

Keywords

Applications Isomer Structure aromatic classification electron hybridization inorganic chemistry lithium molecule organic chemistry polarization spin stereochemistry system

Authors and affiliations

  • Nicolaos Demetrios Epiotis
    • 1
  1. 1.Department of ChemistryUniversity of WashingtonSeattleUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-93239-7
  • Copyright Information Springer-Verlag Berlin Heidelberg 1983
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-12000-1
  • Online ISBN 978-3-642-93239-7
  • Series Print ISSN 0342-4901
  • Series Online ISSN 2192-6603
  • Buy this book on publisher's site