<abstract xmlns="http://www.w3.org/1999/xhtml"><p> Strong correlation of stabilization energies of π-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.</p></abstract>

Strong correlation of stabilization energies of π-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.

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

Acta Chimica Slovaca

{"article-title":"Ab initio study of the structure and energetic of pyridine dimers"}

Strong correlation of stabilization energies of π-stacked pyridine and fluorinated pyridine dimers with various relative orientations is presented. Four...

Ab initio study of the structure and energetic of pyridine dimers

Pubblicato online: 23 nov 2013

Pagine: 187 - 193

DOI: https://doi.org/10.2478/acs-2013-0030

Parole chiave
π - stacking, weak interaction, fluorine substitution, molecular recognition

This content is open access.

Ab initio study of the structure and energetic of pyridine dimers

Pubblicato online: 23 nov 2013

Pagine: 187 - 193

DOI: https://doi.org/10.2478/acs-2013-0030

Parole chiaveπ - stacking, weak interaction, fluorine substitution, molecular recognition

This content is open access.

Parole chiave
π - stacking, weak interaction, fluorine substitution, molecular recognition