This research is to determine how 5-aminovaleric acid interacts with montmorillonite surfaces, as the composite material of this unnatural amino acid and the clay mineral is used in bone biomaterials among other applications. Initially, the amino acid's vibrational frequencies were determined using two different levels of theory: Molecular mechanics and semi empirical quantum mechanical calculations. The results were compared to experimental data from the literature, finding appreciable variations between each set of data.  A higher level of theory was then used: Density functional theory calculations were carried out with the computer package Gaussian 09. The results for the isolated amino acid and for the amino acid bound to a model clay mineral surface were more consistent with the experimental data; however, the results were not in total agreement with the experimental assignments. An expanded model of the montmorillonite surface is being developed.

5-Aminovaleric acid adsorbed to montmorillonite:  IR vibrational frequencies

243rd National Meeting (2012)

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