The weakly-bound complexes of γ-valerolactone (GVL) with water were analyzed using computational chemistry and spectroscopy. Gaussian16 was used to find stable complexes with GVL and water. In this study, the minimum energy geometries and vibrational frequencies of the complex were determined. This search was guided by the calculated electron densities of the two monomer units. A total of three, true minima have been found at multiple levels of theory. Two structures are formed via OH…O interaction to the carbonyl group and a third structure was found to interact with the ring oxygen in another type of OH…O. The lowest energy structure was found to be one of the OH…O (carbonyl) structures and was found to be stabilized by a secondary CH…O interaction. Matrix isolation FTIR was used to observe the experimental structure of the GVL:H2O complex. Our analysis of the computational and spectroscopic work will be presented in this poster.

Matrix isolation study of γ-valerolactone and its water complexes

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