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A comparative study of bent-bond vs. Walsh model in strained systems. Bicyclo(1.1.0)butane

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Abstract

Bent bond and Walsh models for the electronic structure of the highly strained bicyclo(1.1.0)butane were critically examined and compared with the available PE spectrum. It is found that the bent bond scheme is by far more superior to the widely used Walsh semilocalized molecular orbitals. Hence the local hybrid orbitals provide a useful aid in assigning and interpreting of PE spectra. Present results lend support to the hybrid model in bicyclo(1.1.0)butane proposed by Schulman.

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Authors and Affiliations

  1. The Ruder-Bośković Institute, 41001, Zagreb, Yugoslavia

    Mirjana Eckert-Maksić & Zvonimir B. Maksić

  2. Faculty of Natural Sciences and Mathematics, The University of Zagreb, Marulićev trg 18, 41000, Zagreb, Yugoslavia

    Zvonimir B. Maksić

  3. Organisch-Chemisches Institut der Universität, Im Neuenheimer Feld 270, D 6900, Heidelberg 1, West Germany

    Rolf Gleiter

Authors
  1. Mirjana Eckert-Maksić
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  2. Zvonimir B. Maksić
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  3. Rolf Gleiter
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Eckert-Maksić, M., Maksić, Z.B. & Gleiter, R. A comparative study of bent-bond vs. Walsh model in strained systems. Bicyclo(1.1.0)butane. Theoret. Chim. Acta 66, 193–205 (1984). https://doi.org/10.1007/BF00549669

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  • DOI: https://doi.org/10.1007/BF00549669

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