RT Journal Article
T1 On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems
A1 Cabaleiro Lago, Enrique Manuel
A1 Rodríguez Otero, Jesús
K1 Aromatic compounds
K1 Colloids
K1 Hydrocarbons
K1 Interaction energies
AB Stacking interactions have been evaluated, employing computational methods, in dimers formed by analogous aliphatic and aromatic species of increasing size. Changes in stability as the systems become larger are mostly controlled by the balance of increasing repulsion and dispersion contributions, while electrostatics plays a secondary but relevant role. The interaction energy increases as the size of the system grows, but it does much faster in π–π dimers than in σ–π complexes and more remarkably than in σ–σ dimers. The main factor behind the larger stability of aromatic dimers compared to complexes containing aliphatic molecules is related to changes in the properties of the aromatic systems due to electron delocalization leading to larger dispersion contributions. Besides, an extra stabilization in π–π complexes is due to the softening of the repulsive wall in aromatic species that allows the molecules to come closer
PB American Chemical Society
SN 2470-1343
YR 2018
FD 2018-08-17
LK http://hdl.handle.net/10347/19958
UL http://hdl.handle.net/10347/19958
LA eng
NO Cabaleiro-Lago, E., & Rodríguez-Otero, J. (2018). On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems. ACS Omega, 3(8), 9348-9359. doi: 10.1021/acsomega.8b01339
NO The authors thank the financial support from the Consellerı́a de Cultura, Educación e Ordenación Universitaria e da Consellerı́a de Economı́a, Emprego e Industria (Axuda para Consolidación e Estruturación de unidades de investigación competitivas do Sistema Universitario de Galicia, Xunta de Galicia ED431C 2017/17)
DS Minerva
RD 24 abr 2026