• Stereochemical calculations on substituted benzene and benzene-like compounds

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      https://www.ias.ac.in/article/fulltext/pram/006/05/0299-0304

    • Keywords

       

      Semi-empirical calculation; conformation of tri and hexa substituted benzene; packing forces

    • Abstract

       

      Semi-empirical calculations have been done on hexaphenyl benzene, triphenyl benzene ands-triphenyl triazine free molecules and the results are compared with X-ray crystal structure studies. The conformation of isolated molecule differs from that found in crystals. The agreement improves when packing forces are also included in the minimum energy calculations.

    • Author Affiliations

       

      Vasantha Pattabhi1

      1. Department of Crystallography and Biophysics, University of Madras, Guindy, Madras - 600025
    • Dates

       
  • Pramana – Journal of Physics | News

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