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

  • M. C. Shivaglal
  • R. Brakaspathy
  • Surjit Singh
Physical and Theoretical
  • 77 Downloads

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 Am and 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.

Keywords

CNDO/force force constant associated water species cooperativity effect 

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Copyright information

© Indian Academy of Sciences 1988

Authors and Affiliations

  • M. C. Shivaglal
    • 1
  • R. Brakaspathy
    • 1
  • Surjit Singh
    • 1
  1. 1.Department of ChemistryIndian Institute of TechnologyMadrasIndia

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