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.
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Shivaglal, M.C., Brakaspathy, R. & Singh, S. Effect of cooperativity on the O-H stretching force constant in associated water species. Proc. Indian Acad. Sci. (Chem. Sci.) 100, 413–424 (1988). https://doi.org/10.1007/BF02840580
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DOI: https://doi.org/10.1007/BF02840580