• Study of geometrical parameters in N-H...N type of hydrogen bonds

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      https://www.ias.ac.in/article/fulltext/jcsc/089/03/0253-0262

    • Keywords

       

      N-H...N hydrogen bond; geometrical parameters; hydrogen bond length distribution; hydrogen bond angle distribution; potential function

    • Abstract

       

      Geometrical parameters associated with N-H ... N types of hydrogen bonds have been analysed using crystal structure data on nucleic acids, amino acids and related compounds. Histograms depicting the frequency distribution of N-H ... N length (l) and H-N ... N angle (θ) have been drawn and conclusions on the favoured geometry of such bonds have been arrived at. The distribution ofl shows a pronounced maximum in the range between 2.9Å and 3.0Å with an overall average of 2.98 Å. The θ distribution shows a pronounced maximum for the hydrogen bond angle in the range 0°-10°, with a rapid fall-off in frequency for nonlinear hydrogen bonds. The frequency shows a cos6θ dependence as compared to cos2θ dependence term used earlier to predict the angular dependence of hydrogen bond potential energy in proteins and polypeptides.

    • Author Affiliations

       

      Nageshwar Prasad1 2 Girjesh Govil1

      1. Chemical Physics Group, Tata Institute of Fundamental Research, Homi Bhabha Road, Bombay - 400 005, India
      2. On leave from Department of Physics, Kisan College, Sohsarai Magadh University, Bihar, India
    • Dates

       
  • Journal of Chemical Sciences | News

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