• A computational investigation of the red and blue shifts in hydrogen bonded systems

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      https://www.ias.ac.in/article/fulltext/jcsc/129/07/0975-0981

    • Keywords

       

      Hydrogen bonding; blue shift; red shift; mulliken atomic charge.

    • Abstract

       

      The presentwork reports results of computational investigations of hydrogen bonding, with regard to the most common red shift in the vibrational frequency, as well as the less common blue shift in several hydrogen bonded systems. A few new correlations of the frequency shifts with the calculated electrostatic parameters are proposed, thereby generating new insight into both types of the frequency shifts. Thus, the frequency shifts in X—H—-Y hydrogen bonded systems at differentH—Ydistances are shown to correlate well with the Mullikencharges on H and Y, with the positive and negative charges on Y correlating with the blue and red shift of the frequency of X—H vibration, respectively. The role played by charge transfers at other parts of the interacting system is also discussed.

    • Author Affiliations

       

      MITRADIP DAS1 SWAPAN K GHOSH2 3

      1. School of Chemical Sciences, National Institute of Science Education and Research, Bhubaneswar, Khordha, Odisha 752 050, India
      2. Chemistry Group, Bhabha Atomic Research Centre, Mumbai, Maharashtra 400 085, India
      3. UM-DAE-Centre for Excellence in Basic Sciences, Vidyanagari Campus, Kalina, Santacruz (East), Mumbai, Maharashtra 400 098, India
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