Theoretica chimica acta

, Volume 46, Issue 1, pp 23–37 | Cite as

MINDO-Forces calculation of molecular geometries and reaction paths

  • Salim M. Khalil
  • Muthana Shanshal
Original Investigations

Abstract

A new method for the minimization of molecular energies is described, based on the Murtagh-Sargent procedure and the MINDO/2(3) semiempirical MO method. The derivative of energy is calculated according to the Pulay's Force method. This method was applied to the calculation of heats of formation and geometries of different organic molecules. The results agree well with the experimental and theoretical values known in the literature. The MINDO-Forces method was applied to the calculation of the internal rotation barrier of the benzyl carbonium ion. The calculated value 18.79 kcal/mol agrees well with the theoretical values known in the literature. The MINDO-Forces method was applied to the calculation of the internal rotation barrier of cyclopropyl carbinyl cation. The calculated rotation barrier, 21.28 kcal/mol is in agreement with the known theoretical values and with the expectation based on the NMR measurement of the barrier height in cyclopropyl dimethyl-carbinyl cation.

Key words

MINDO/2-Forces method 

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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Salim M. Khalil
    • 1
  • Muthana Shanshal
    • 1
  1. 1.Department of Chemistry, College of ScienceUniversity of BaghdadAdhamiya, BaghdadIraq

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