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| - Hydrogen-Bonding Cooperativity and Competing Inter- and Intramolecular Associations: A Unified Approach
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| - Cooperativity in hydrogen bonding has been repeatedlyinvoked in the literature. Very often a distinctionismade between the association constant for the “dimer” formation andthe corresponding constant for theformation of association complexes beyond dimer. This workexamines this cooperativity hypothesis andproposes a straightforward manner of integrating it in the framework ofthe lattice-fluid hydrogen-bonding(LFHB) equation-of-state model. This integration is done withoutaltering the basic rationale of the LFHBmodel for the enumeration of hydrogen bond configurations for theself-association and cross-association inthe system. The model can accommodate hydrogen bond cooperativityin complex systems, even polymermixtures forming three-dimensional networks of hydrogen bonds, andpermits its study over an extendedrange of temperatures and pressures. As additional examples of theapplicability of the method, the formationof cyclic associates and of intramolecular hydrogen bonds is alsoexamined.
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