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

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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.

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Authors and Affiliations

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

    Nageshwar Prasad & Girjesh Govil

  2. On leave from Department of Physics, Kisan College, Sohsarai Magadh University, Bihar, India

    Nageshwar Prasad

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  1. Nageshwar Prasad
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  2. Girjesh Govil
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Prasad, N., Govil, G. Study of geometrical parameters in N-H...N type of hydrogen bonds. Proc. Indian Acad. Sci. (Chem. Sci.) 89, 253–262 (1980). https://doi.org/10.1007/BF02842149

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