Ab initio study of the structure and energetic of pyridine dimers
Institute of Physical Chemistry and Chemical Physics, Slovak Technical University, SK-81237 Bratislava, Slovakia
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Abstract: Strong correlation of stabilization energies of p-stacked pyridine and fluorinated pyridine dimers with various relative orientations is presented. Four possible orientations of the monomers were considered. A SAPT decomposition of the interaction energies is presented and briefly discussed. The dominant electrostatic contribution to the stabilization energy is found in some dimers and its possible origin is addressed in the discussion. An outline of possible future studies is introduced.
Keywords: π — stacking, weak interaction, fluorine substitution, molecular recognition
Full paper in Portable Document Format: acs_0165.pdf
Acta Chimica Slovaca, Vol. 6, No. 2, 2013, pp. 187—193, DOI: 10.2478/acs-2013-0030