• Effect of cooperativity on the O-H stretching force constant in associated water species

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      https://www.ias.ac.in/article/fulltext/jcsc/100/05/0413-0424

    • Keywords

       

      CNDO/force; force constant; associated water species; cooperativity effect

    • Abstract

       

      CNDO/force calculations have been employed to calculate the O-H stretching force constants for various structures of associated water species such as water-dimethylether, water-acetonitrile, water-lithium fluoride, linear and cyclic water polymers. The variation in the O-H stretching force constant in Am… O-H… Dn species where Amand Dn represent, respectively,m number of electron-acceptor andn number of electron-donor molecules, is explained on the basis of the cooperativity effect. With increasing electron-acceptor power of A and electron-donor power of D, the hydrogen-bonded O-H stretching force constant is significantly reduced. The results obtained in these studies are in general agreement with experimental observations reported earlier.

    • Author Affiliations

       

      M C Shivaglal1 R Brakaspathy1 Surjit Singh1

      1. Department of Chemistry, Indian Institute of Technology, Madras - 600 036, India
    • Dates

       
  • Journal of Chemical Sciences | News

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