Comparison of Theory and Practice in the Framework for Quantifying Interaction Capacity through Six Interaction Parameters Using tert-Butanol as a Target Molecule

以叔丁醇为目标分子,通过六个相互作用参数量化相互作用能力的理论与实践比较

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Abstract

Molecular interactions are important for various areas of research. Interactions between a target molecule and probe molecules having their own interaction capacity can be quantified via six interaction parameters. The theoretical interaction energy can be calculated from the interaction parameters, while that of experimental is measured using a calorimeter. These two methods are proposed in this work to calculate them. The first is based on an equation linking Hansen's and Drago's parameters. The second method is based on an experimental matrix formed by the interaction energies of tert-butanol with the probe molecules characterized by their six interaction parameters. Finally, the quality of the experiment matrix is checked for the effectiveness of the six experimental interaction parameters of the target molecule, which is tert-butanol. Then, these experimental values are compared with theoretical values from interaction parameters.

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