Molecular balances for quantifying non-covalent interactions

Mati, Ioulia K.; Cockroft, Scott L.

doi:10.1039/b822665m

Cited by 203 publications

(173 citation statements)

References 66 publications

Supporting

Mentioning

170

Contrasting

Order By: Relevance

“…The incorporation of solvent interactions will likely prove vital to bridge the gap between computational examinations of non-covalent interactions in model systems and the more complex systems utilized to experimentally probe these interactions. [27] Ultimately, the combination of robust computational studies paired with experimental data will provide the greatest insight, and most compelling data, regarding the nature of substituent effects in these interactions.…”

Section: Discussionmentioning

confidence: 99%

Substituent Effects on Non‐Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry

et al. 2011

View full text Add to dashboard Cite

Non-covalent interactions with aromatic rings pervade modern chemical research. The strength and orientation of these interactions can be tuned and controlled through substituent effects. Computational studies of model complexes have provided a detailed understanding of the origin and nature of these substituent effects, and pinpointed flaws in entrenched models of these interactions in the literature. Here, we provide a brief review of efforts over the last decade to unravel the origin of substituent effects in π-stacking, XH/π, and ion/π interactions through detailed computational studies. We highlight recent progress that has been made, while also uncovering areas where future studies are warranted.

show abstract

Section: Discussionmentioning

confidence: 99%

Substituent Effects on Non‐Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry

et al. 2011

View full text Add to dashboard Cite

show abstract

“…Correlation of substituent effects on the stability of p-p stacking interactions is also investigated with computed electrostatic potentials (ESPs) and Hammett rconstants models. [8,27,[33][34][35] These models reveal that electronwithdrawing substituents enhance stacking interactions in benzene dimers while electron donating substituents give the opposite effect and hinder stacking interactions. Tarakeshwar et al studied the H-p interaction using the systems of an olefinic (ethene)/aromatic (benzene) p compound interacting with one of HX (X: halide), H 2 O, NH 3 , and CH 4 molecules.…”

Section: Factors Influencing P Interaction Strengths H-p and P-p Intementioning

confidence: 99%

Functional molecules and materials by π‐Interaction based quantum theoretical design

Tehrani

Kim

2016

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The intermolecular and intramolecular noncovalent interactions involving p-aromatic compounds have attracted increasing attention over the last decades in chemistry, biology and material sciences. In this review, we discuss contemporary computational studies on the nature and strength of H-p, p-p, and anion-p interactions. We emphasize how modern quantum theoretical approaches ahead of experiment can provide insight into the design of new materials and devices by tuning the p-interactions in cooperative and competitive manners. Usefulness of such approaches towards designing new materials is demonstrated with some examples of molecular recognition/sensing, self-assembly/engineering, receptors, catalysts, supramolecules, graphene, and other two-dimensional (2D) materials/devices.

show abstract

“…35,36 We now apply this concept to determine whether XX interactions can be detected and quantified in solution at room temperature. ‡…”

Section: Introductionmentioning

confidence: 99%

Probing halogen–halogen interactions in solution

Ayzac

Raynal

Isare

et al. 2017

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

a Halogen-halogen interactions are a particularly interesting class of halogen bonds that are known to be essential design elements in crystal engineering. In solution, it is likely that halogen-halogen interactions also play a role, but the weakness of this interaction makes it difficult to characterize or even simply detect. We have designed a supramolecular balance that allows to detect Br … Br interactions between CBr3 groups in solution and close to room temperature. The sensitivity and versatility of the chosen platform has allowed to accumulate consistent data.In halogenoalkane solvents, we propose estimates for the free energy of these weak halogen bond interactions. In toluene solutions, we show that the interactions between Br atoms and the solvent aromatic groups dominate over the Br … Br interactions.

show abstract

Molecular balances for quantifying non-covalent interactions

Cited by 203 publications

References 66 publications

Substituent Effects on Non‐Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry

Substituent Effects on Non‐Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry

Functional molecules and materials by π‐Interaction based quantum theoretical design

Probing halogen–halogen interactions in solution

Contact Info

Product

Resources

About