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    • Preferred conformers in 3-aminopropanol by the PCILO method

      Anil Saran M M Dhingra

      Physical and Theoretical Volume 90 Issue 4 August 1981 pp 247-256

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/090/04/0247-0256

    • Keywords

       

      3-aminopropanol; PCILO; preferred conformers

    • Abstract

       

      Preferred conformers in 3-aminopropanol have been determined by using the quantum-mechanical PCILO method. The results indicate two conformers for the molecule and both of them are stabilized due to intramolecular hydrogen bonding between O−H and N of the amino group. One of the conformers has been observed experimentally by microwave spectroscopy in excellent agreement with the theoretical prediction. The important implication of this result is that the preferred conformations of a molecule can be theoretically predetermined and transitions corresponding to the calculated conformers should be looked for in microwave spectroscopy. This will result in reducing the difficult and time-consuming efforts of scanning the microwave spectrum in wide frequency ranges.

    • Author Affiliations

       

      Anil Saran1 M M Dhingra1

      1. Chemical Physics Group, Tata Institute of Fundamental Research, Homi Bhabha Road, Bombay - 400 005, India

    • Dates

       
      Published
      August 1981
      Manuscript received
      19 May 1981

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