RT Journal Article
T1 The relative position of π-π interacting rings notably changes the nature of the substituent effect
A1 Cabaleiro Lago, Enrique Manuel
A1 Rodríguez Otero, Jesús
A1 Vázquez Rodríguez, Saulo Ángel
K1 Dímeros de benceno
K1 Anillos de fenilo
AB The substituent effect in monosubstituted benzene dimers mostly follows changes on electrostatics mainly controlled by the direct interaction of the substituent and the other phenyl ring, whereas the contribution from the interacting rings is smaller. As the substituent is located further away the two contributions become of similar magnitude, so the global result is a combination of both effects. These trends are confirmed in larger systems containing a contact between phenyl rings; at closer distances the interaction of the substituent and the other ring clearly dominates over changes associated to the substituted ring, but as the substituent is located further away its contribution decreases and the contribution from the ring becomes more relevant. Care should be taken in larger systems because the observed energy change can also be affected by interactions with other regions of the molecule not directly involved in the π-π interaction.
PB Royal Society of Chemistry
SN 1463-9076
YR 2020
FD 2020
LK https://hdl.handle.net/10347/38777
UL https://hdl.handle.net/10347/38777
LA eng
NO Cabaleiro-Lago, E. M., Rodríguez-Otero, J., Vázquez, S. A. (2020). The relative position of π–π interacting rings notably changes the nature of the substituent effect. "Physical Chemistry Chemical Physics", vol. 22, 12068-12081
NO The authors thank the financial support from the Consellería de Cultura, Educación e Ordenación Universitaria e da Consellería de Economía, Emprego e Industria (Axuda para Consolidación e Estruturación de unidades de investigación competitivas do Sistema Universitario de Galicia, Xunta de Galicia ED431C 2017/17). The authors also want to express their gratitude to the CESGA (Centro de Supercomputación de Galicia) for the use of their computers
DS Minerva
RD 24 abr 2026