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Theoretical study of the stacking behavior of selected polycondensed aromatic hydrocarbons with various symmetries

Antony, Jens ; Alameddine, Bassam ; Jenny, Titus A. ; Grimme, Stefan

In: The Journal of Physical Chemistry A, 2012, vol. 117, no. 3, p. 616–625

Stacked dimers of four polycondensed aromatic hydrocarbons, with structures varying from high to reduced symmetries, have been calculated with dispersion-corrected density functional theory. The configurations of the stacked dimers are readily classified by two in-plane displacements and a relative rotation. The potential energy surface in these three coordinates was calculated with rigid...