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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen-Bonding Cooperativity and Competing Inter- and Intramolecular Associations: A Unified Approach
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Hydrogen-Bonding Cooperativity and Competing Inter- and Intramolecular Associations: A Unified Approach

机译：氢键键合性和竞争的分子间和分子内缔合：统一的方法

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摘要

Cooperativity in hydrogen bonding has been repeatedly invoked in the literature. Very often a distinction is made between the association constant for the "dimer" formation and the corresponding constant for the formation of association complexes beyond dimer. This work examines this cooperativity hypothesis and proposes a straightforward manner of integrating it in the framework of the lattice-fluid hydrogen-bonding (LFHB) equation-of-state model. This integration is done without altering the basic rationale of the LFHB model for the enumeration of hydrogen bond configurations for the self-association and cross-association in the system. The model can accommodate hydrogen bond cooperativity in complex systems, even polymer mixtures forming three-dimensional networks of hydrogen bonds, and permits its study over an extended range of temperatures and pressures. As additional examples of the applicability of the method, the formation of cyclic associates and of intramolecular hydrogen bonds is also examined.
机译：氢键键合中的合作性在文献中已被反复引用。通常会在“二聚体”形成的缔合常数与二聚体以外缔合复合物形成的相应常数之间进行区分。这项工作检查了这种合作假设，并提出了一种将其整合到晶格-流体氢键（LFHB）状态方程模型框架中的简单方法。在不改变LFHB模型的基本原理的情况下完成该集成，以枚举用于系统中自缔合和交联的氢键构型。该模型可以适应复杂系统中的氢键协同性，甚至可以形成氢键三维网络的聚合物混合物，并可以在扩展的温度和压力范围内进行研究。作为该方法适用性的其他实例，还研究了环状缔合体和分子内氢键的形成。

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