• Conformational analysis of allyl halides from the calculation of indirect spin-spin coupling

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    • Keywords


      Indirect spin-spin coupling; allyl halides; SCF-MO-INDO method; finite perturbation theory

    • Abstract


      A theoretical study on the conformation of allyl halides from the calculation of nuclear spin-spin coupling constants by adopting the finite perturbation theory (FPT), is carried out in terms of the self-consistent, semi-empirical INDO (intermediate neglect of differential overlap) approximation of molecular orbital theory. Results of the calculations performed using ‘s’ and ‘p’ valence orbitals alone (‘sp’ basis) at INDO level approximation seem to replicate the experimental trend quite satisfactorily. Despite the overall agreement of the theoretical values with the experimental ones, the uncertainties in the INDO parametrization scheme lead to overestimation of certain coupling constants. The calculations also show that the orientation of the coupled protons with respect to the substituent halogen atom is an important factor to be considered.

    • Author Affiliations


      V Santhanam1 J Sobhanadri1 S Subramaniam1 2

      1. Department of Physics, Indian Institute of Technology, Madras - 600036, India
      2. Regional Sophisticated Instrumentation Centre, Indian Institute of Technology, Madras - 600 036, India
    • Dates

  • Pramana – Journal of Physics | News

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      Posted on July 25, 2019

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