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Unified Valence Bond Theory of Electronic Structure

Applications

  • Textbook
  • © 1983

Overview

Authors:
  1. Nicolaos Demetrios Epiotis

    1. Department of Chemistry, University of Washington, Seattle, USA

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

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Table of contents (23 chapters)

  1. Front Matter

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

    1. Front Matter

      Pages 1-11
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    2. The Induced Deexcitation Model

      • Nicolaos Demetrios Epiotis
      Pages 12-59

    3. Why do Organolithium Monomers have Strange Structures?

      • Nicolaos Demetrios Epiotis
      Pages 60-103

    4. The Molecular Orbital-Valence Bond Theory of Excited States

      • Nicolaos Demetrios Epiotis
      Pages 104-150

    5. The “Forbidden” World of Chemistry

      • Nicolaos Demetrios Epiotis
      Pages 151-185

    6. The Concept of Natural Ligand Nonbonded Repulsion. The Ethane Paradigm

      • Nicolaos Demetrios Epiotis
      Pages 186-206

    7. Conformational Isomerism of N2H4 and Derivatives. The Stereochemical Consequences of “Forbiddenness” Removal

      • Nicolaos Demetrios Epiotis
      Pages 207-230

    8. Geometric Isomerism: The Simplest Illustrator of Orbital Symmetry Control of Molecular Stereochemistry

      • Nicolaos Demetrios Epiotis
      Pages 231-249

    9. Structural Isomerism and the Electronic Basis for Ligand Segregation on C2 Cores

      • Nicolaos Demetrios Epiotis
      Pages 250-264

    10. The Saga of “Hypervalent” Molecules

      • Nicolaos Demetrios Epiotis
      Pages 265-298

    11. The Molecular Orbital-Valence Bond Theory of Inorganic Chemistry

      • Nicolaos Demetrios Epiotis
      Pages 299-340

    12. How to build Bridges by Molecular Orbital-Valence Bond Theory: The Structures of A2X4 Molecules

      • Nicolaos Demetrios Epiotis
      Pages 341-357

    13. Why Benzene prefers to substitute and an Olefin likes to add?

      • Nicolaos Demetrios Epiotis
      Pages 358-371

    14. Why “Effective” Bonds exist when “Real” Bonds are Absent: The Electronic Structure of the (1.1.1.) Propellane

      • Nicolaos Demetrios Epiotis
      Pages 372-380

    15. The Detailed Electronic Structure of Carbocyclic Molecules and the Concept of Superaromaticity

      • Nicolaos Demetrios Epiotis
      Pages 381-390

    16. The Explicit Theory of “Real” Electrocyclizations of Closed and Open Shell Molecules

      • Nicolaos Demetrios Epiotis
      Pages 391-417

  3. Beyond Monodeterminantal MO Theory

    1. Front Matter

      Pages 418-419
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    2. Frontier Configurations and a New Classification of Annulenes

      • Nicolaos Demetrios Epiotis
      Pages 420-431

    3. Frontier Configuration Theory of Spin Selection

      • Nicolaos Demetrios Epiotis
      Pages 432-456
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Keywords

About this book

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.

Authors and Affiliations

  • Department of Chemistry, University of Washington, Seattle, USA

    Nicolaos Demetrios Epiotis

Bibliographic Information

  • Book Title: Unified Valence Bond Theory of Electronic Structure

  • Book Subtitle: Applications

  • Authors: Nicolaos Demetrios Epiotis

  • Series Title: Lecture Notes in Chemistry

  • DOI: https://doi.org/10.1007/978-3-642-93239-7

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag Berlin Heidelberg 1983

  • Softcover ISBN: 978-3-540-12000-1Published: 01 March 1983

  • eBook ISBN: 978-3-642-93239-7Published: 06 December 2012

  • Series ISSN: 0342-4901

  • Series E-ISSN: 2192-6603

  • Edition Number: 1

  • Number of Pages: VIII, 589

  • Topics: Theoretical and Computational Chemistry

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