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      https://www.ias.ac.in/article/fulltext/jcsc/127/06/1127-1134

    • Keywords

       

      Hydrogen bond; intramolecular; relaxed force constant; normal mode analysis; bond strength parameter.

    • Abstract

       

      It has been shown earlier1 that the relaxed force constants (RFCs) could be used as a measure of bond strength only when the bonds form a part of the complete valence internal coordinates (VIC) basis. However, if the bond is not a part of the complete VIC basis, its RFC is not necessarily a measure of bond strength. Sometimes, it is possible to have a complete VIC basis that does not contain the intramolecular hydrogen bond (IMHB) as part of the basis. This means the RFC of IMHB is not necessarily a measure of bond strength. However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. We resolve this problem of IMHB not being part of the complete basis by postulating `equivalent’ basis sets where IMHB is part of the basis at least in one of the equivalent sets of VIC. As long as a given IMHB appears in one of the equivalent complete VIC basis sets, its RFC could be used as a measure of bond strength parameter.

    • Author Affiliations

       

      Sarvesh Kumar Pandey1 Prasanta Das2 Puspendu K Das2 Elangannan Arunan2 Sadasivam Manogaran1

      1. Department of Chemistry, Indian Institute of Technology, Kanpur 208 016, India
      2. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012, India
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  • Journal of Chemical Sciences | News

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