H-π interactions can be found in protein structure and enzyme/substrate interactions and could have applications in improving drug design; however, the impact of the (solvent) environment on the thermodynamics of these types of interactions has not been investigated. Equilibrium constants for the H-π complexation in the phenol and benzene model system were determined in three different solvents (CCl4, CHCl3, and CH2Cl2) with vibrational overtone spectroscopy of O-H stretches in the near-IR region. It was found that as solvent polarity increases, the equilibrium constant of complexation decreases. Ongoing work in this project includes finding a computational method and basis set that accurately models the thermodynamics of the solution-phase phenol-benzene complexation.

Effect of solvent on the equilibrium constant of the H-π complexation of phenol and benzene

251st National Meeting (2016)

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