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Theoretica chimica acta

, Volume 55, Issue 2, pp 127–132 | Cite as

Semiempirical versusab initio calculations of molecular properties

II. Comparative study of interatomic distances and bond angles in some strained medium size hydrocarbons as obtained by the STO-3G, MINDO/3 and IMOA methods
  • Zvonimir B. Maksić
  • Krešimir Kovačević
  • Andrea Moguš
Original Investigations

Abstract

A comparative study of the structural parameters in some strained spirohydrocarbons is presented. The theoretical values provided by the STO-3G, MINDO/3 and IMOA methods are in reasonable agreement with each other and with available experimental data offering thus a posteriori justification of the employed approximate schemes.

Key words

Interatomic distances Bond angles Hybrid orbitals 

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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • Zvonimir B. Maksić
    • 1
  • Krešimir Kovačević
    • 1
  • Andrea Moguš
    • 2
  1. 1.Theoretical Chemistry GroupInstitute Rudjer BoškovićZagrebYugoslavia
  2. 2.Laboratory for High Temperature MaterialsInstitute Rudjer BoškovićZagrebYugoslavia

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