安息香酸類の複合体形成能に対する量子化学的研究

概要

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It was confirmed from spectrophotometric method and solubility method that there is an interaction between benzoic acids and caffeine compounds in an aqueous solution, and a constant (K) for complex formation was calculated by the solubility method. In order to examine the force of interaction between benzoic acids and caffeine compounds, electronic property was analyzed by the Pariser-Parr-Pople method from quantum chemical standpoint. There was a correlation between the size of complex formation constant and the lowest empty orbital energy level (εlv) of benzoic acids, assum ing that benzoic acids had an electron affinity and caffeine compounds at electron-donating property. Phenacetin has a large electron affinity, and its complexasation showed no correlation between εh_0 of benzoic acids and complex formation constant. Caffeine compounds are molecules with a planarity, and there was a correlation between K and the size of molecular plane, suggesting the participation of a hydrophobic combination. From these evidences, interaction between benzoic acids and caffeine compounds seemed to be a complex mechanism in which charge transfer and hydrophobic binding participate.
1978-04-25