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Name Ms. Melanie White
Organization or Institution University of North Florida
Presentation Type Poster
Topic Physical Chemistry
Title

Drug solubility: Understanding hydrogen bonding networks with methanol clusters

Author(s)

Melanie C. White, Jennifer E. Ruliffson, Kai Lister, Rachel E. Mizrahi, Joshua J. Melko,

Author Institution(s)

University of North Florida

Abstract

The study of hydrogen bonding networks finds numerous applications, one of them being in drug solubility, which depends on the molecule’s ability to solubilize in water. Most drugs are amphoteric, and have one region of the molecule which is able to act as a weak base. When placed in the stomach’s acidic environment, these compounds utilize hydrogen bonding to become an ionic species.

Individual methanol molecules form clusters via hydrogen bonding networks. We have used the computational software Gaussian to conduct calculations on methanol clusters. A variety of basis sets were tested by comparing ionization energies to literature. The three most accurate methods were used to visually characterize the structure of both neutral and charged methanol clusters, (CH3OH)n , and calculate their enthalpies.

We have also created charged methanol clusters up to a size of n=3 in a quadrupole mass spectrometer by use of electron impact ionization. By studying the relative intensities of peaks observed, we are able to gain an understanding of the relative stabilities of these clusters in the gas phase. Other applications of this research include atmospheric chemistry and methanol fuel cells.