Aromatic hydrocarbons interaction with water can be considered as one of the elementary interaction of numerous biological studies. Here, we present an ab initio molecular dynamics study of benzene and quinoline dissolved in ambient water by using the Car-Parrinello method1 and CPMD code2. Our study provides a detailed microscopic view on structure, dynamics, hydrogen bonding and electronic properties of hydration shell around aromatic solutes. Water molecules behave differently at axial and equatorial to the rings3,4. On this basis, we concluded the influence of weak p H-bonding on the solvation structure and also microscopic perception of one of the most debatable �iceberg model� proposed by Frank and Evans5. We found the most probable region for p H-bonding is axial region around C6axis, with a conical angle of 45� and water molecules present in this region show faster dynamics. Water molecules present equatorial to the ring exhibit slower translation and reorientation, which provides an evidence of the �iceberg model�.References: 1. R. Car, M. Parrinello, Phys. Rev. Lett. 55,  2471 (1985).2. J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, S. Goedecker, D. Marx, M. Tuckerman, M. Parrinello., CPMD program, MPI f�r Festkorperf�rschung and IBM Zurich Research Laboratory.3. T. M. Raschke, M. Levitt, P. Natl. Acad. Sci. U.S.A., 102 , 6777 (2005).4. T. M. Raschke, M. Levitt,J. Phys. Chem. B 108 , 13492 (2004).5. H. S. Frank, and M.W. Evans, J. Chem. Phys.13 , 507 (1945).

Water around aromatic rings: An ab initiomolecular dynamics study

248th National Meeting (2014)

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