The intramolecular hydrogen bond properties of Mannich type compound (4,5-dimethyl-2 (N,N-dimethylamino methyl)phenol) [1] have been investigated. Density Functional Theory (DFT) based ab initio molecular dynamics simulations were performed according to method proposed by Car and Parrinello [2]. The calculations were performed in gas phase and solid state in order to study the environmental influence on proton dynamics in the molecule studied. The proton potential functions for several snapshots from the MD have been analyzed by solving the vibrational Schroedinger equation of the selected O-H mode [3]. According to the obtained simulation results, intramolecular hydrogen bond properties of the studied compound are strongly influenced by the type of the environment.

[1] A. Filarowski, A. Szemik-Hojniak, T. Głowiak, A. Koll, J. Mol. Struct. 1997, 404, 67.

[2] R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471.

[3] J. Stare, J. Eckert, J. Panek, D. Hadži, J. Mavri, unpublished work.

[4] http://www.ccdc.cam.ac.uk/mercury

[5] W. Humphrey, A. Dalke, K. Schulten, "VMD - Visual Molecular Dynamics", J. Molec. Graphics 1996, 14, 33.

Acknowledgements:

A. J., J. J. P., A. K. gratefully acknowledge the Wrocław Centre for Networking and Supercomputing (WCSS) and Poznań Supercomputing and Networking Center for providing computer time and facilities.

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