• Rotational isomerism and barriers to internal rotation in 3-halopropenes byscf-mo methods

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      https://www.ias.ac.in/article/fulltext/jcsc/096/05/0363-0371

    • Keywords

       

      cndo/2 andindo methods; 3-halopropenes; barrier heights; internal rotation; dipole moment

    • Abstract

       

      Electronic structures of 3 halopropenes have been investigated through semiempiricalscf-mo calculations using valence basis sets of atomic orbitals (ao) constructed from Slater type orbitals (sto). The electronic structures of stable conformers have been predicted and the corresponding calculated dipole moments show good agreement with experimental data. The considerable differences between the dipole moments of various conformers confirm the hindrance to internal rotation about the C−C bond, i.e., the existence of a definite potential barrier to rotation. The barrier heights hindering the internal rotation in each system are also estimated.

    • Author Affiliations

       

      V Santhanam1 J Sobhanadri1

      1. Department of Physics, Indian Institute of Technology, Madras - 600 036, India
    • Dates

       
  • Journal of Chemical Sciences | News

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