The time-dependent intermolecular interactions of phenol dissolved in liquid phenylacetylene are examined using classical molecular dynamics with force fields parametrized to ab initio potential energy surfaces. By modeling the phenol O-H bond with a Morse potential, realistic site-specificity in vibrational frequency is attained. This allows for the development of simulated 2D-IR spectra using Fourier transform methods and yields a phenol migration time between two adsorption sites in excellent agreement with experiment. Our model confirms that the favored mechanism for this migration is direct movement of phenol along the phenylacetylene backbone. Though phenols usually complex with phenylacetylene in a parallel stacking configuration that is not amenable to direct migration, our simulations suggest that t-complexation is necessary for direct migration to occur.

Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution

243rd National Meeting (2012)

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