Unknown

Dataset Information

0

On the Nature of ?-?, ?-?, and ?-? Stacking in Extended Systems.

ABSTRACT: 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 ?-? dimers than in ?-? complexes and more remarkably than in ?-? 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 ?-? complexes is due to the softening of the repulsive wall in aromatic species that allows the molecules to come closer.

SUBMITTER: Cabaleiro-Lago EM 

PROVIDER: S-EPMC6645327 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems.

Cabaleiro-Lago Enrique M EM   Rodríguez-Otero Jesús J  

ACS omega 20180817 8

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 remarkabl  ...[more]

Similar Datasets

Unknown Intermolecular π-π Stacking Interactions Made Visible.
| S-EPMC7876799 | biostudies-literature
Unknown Pi-pi stacking tackled with density functional theory.
| S-EPMC2039870 | biostudies-literature
Unknown Structure-guided development of YEATS domain inhibitors by targeting π-π-π stacking.
| S-EPMC6503841 | biostudies-literature
Unknown Relative substituent position on the strength of pi-pi stacking interactions.
| S-EPMC2830662 | biostudies-literature
Unknown Pi-pi Stacking Mediated Cooperative Mechanism for Human Cytochrome P450 3A4.
| S-EPMC6272561 | biostudies-literature
Unknown Unexpected Charge Effects Strengthen π–Stacking Pancake Bonding
| S-EPMC8549058 | biostudies-literature
Unknown Programing the formation of DNA and PNA quadruplexes by pi-pi-stacking interactions.
| S-EPMC3186060 | biostudies-literature
Unknown Hyperconjugative π → σ*<sub>CF</sub> Interactions Stabilize the Enol Form of Perfluorinated Cyclic Keto-Enol Systems.
| S-EPMC6995339 | biostudies-literature
Unknown Stacking Principles on π- and Lamellar Stacking for Organic Semiconductors Evaluated by Energy Decomposition Analysis.
| S-EPMC6643516 | biostudies-literature
Unknown π-Stacking Stopper-Macrocycle Stabilized Dynamically Interlocked [2]Rotaxanes.
| S-EPMC8347712 | biostudies-literature