The γ-butyrolactone (GBL):water complex was analyzed through computational study. In this work, Gaussian16 was used to find the minimum energy geometries and vibrational structure of the complex. Multiple input structures were used to sample the potential energy surface of GBL and water interactions. Hydrogen bonding was seen as the driving force for many observed interactions. In many structures, we found water acting as a hydrogen bond donor to the carbonyl of GBL. The vibrational structure of the complex, including isotopologues, will be used to help identify the experimental complex geometry in planned matrix isolation FTIR experiments. The information gained from the GBL:water complex can be used to examine the conversion of GBL to GHB, γ-hydroxybutyrate, commonly known as liquid ecstasy.

Computational analysis of the γ-butyrolactone: Water complex to discover its favorable conformations

ACS Spring 2022

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