Do Cation⋅⋅⋅π Interactions Always Need to be 1:1?

Abraham, Sharon Achamma; Jose, Deepthi; Datta, Ayan

doi:10.1002/cphc.201100996

Cited by 40 publications

(30 citation statements)

References 39 publications

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“…The aryl-alkali metal distance is ≈ 2.84 Å, which is within the range for cation-π bound potassium to aromatic systems. [ 130,131] Moreover, the potassium to aryl-carbon distances ranging from 3.120 to 3.237 Å (d (ø) K1• • • C = 3.17 Å) compare to previously reported aryl sandwiched potassium cations. [132][133][134]136] A similar nacnac-based system has been reported by Limberg et al ., which is a dimer of two mononuclear nacnac-based Ni I complexes bridged by a N 2 unit with diazene like character.…”

Section: å)supporting

confidence: 73%

Preorganized Bimetallic Nickel Complexes of Pyrazolate-Bridged Ligands for Cooperative Substrate Transformation

Manz¹

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During the last decades, β-diketiminates, also referred to as "nacnac" ligands, have raised substantial interest among chemists due to their simple preparation and elec tronic and steric tunability. Therefore, the combination of two of these versatile moieties with pyrazolate as a linker unit was envisioned to furnish a ligand capable of preorgani zation upon metal complexation. This chapter deals with the preparation and character ization of the trianionic, hexadentate ligand system and the establishment of a dinuclear nickel complex as the foundation for further promising chemistry.

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Section: å)supporting

confidence: 73%

Preorganized Bimetallic Nickel Complexes of Pyrazolate-Bridged Ligands for Cooperative Substrate Transformation

Manz¹

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“…39,40 The hybrid meta exchange-correlation functional, M06-2X from Truhlar et al has been successful in accounting for medium-range electron correlation in charge-transfer systems and correctly incorporates dispersion forces. [58][59][60] Additional frequency calculations were also performed for the fully optimized monomers and heterodimers for ensuring real vibrational modes for the minimum ground state structures. The computed absorption spectra were obtained through timedependent DFT (TD-DFT) formalism.…”

Section: Theoretical Calculation Of the Experimental Resultsmentioning

confidence: 99%

Probing the aggregation behavior of 4-aminophthalimide and 4-(N,N-dimethyl) amino-N-methylphthalimide: a combined photophysical, crystallographic, microscopic and theoretical (DFT) study

Majhi

Das

Sahu

et al. 2014

Phys. Chem. Chem. Phys.

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Two fluorescent molecules, 4-aminophthalimide (AP) and 4-(N,N-dimethyl)amino-N-methylphthalimide (DMP) have been used as the building blocks to fabricate fluorescent organic nano particles. DMP, the analogue of AP, has been synthesized by substituting all the amine hydrogens of AP with methyl groups to get an idea about the effect of intermolecular hydrogen bonding interactions (N-H···) on the aggregation behavior of these molecules. All the systems have been characterized by field emission scanning electron microscopy (FESEM). Photophysical behavior of these well characterized systems has been investigated in molecular as well as aggregated forms. Interestingly, while the AP-aggregates exhibit a blue-shifted absorption band (as compared to AP in its molecular form), DMP-aggregates exhibit a red-shifted absorption band (as compared to DMP in its molecular form). These absorption data indicate the formation of H and J aggregates for AP and DMP, respectively. The intermolecular interactions that are responsible for the molecular self assembly of AP and DMP are studied by using X-ray crystallography. X-ray analysis demonstrates the presence of strong intermolecular hydrogen bonding interactions in AP, but only weak interactions (C-H···O, C-H···π) in the case of DMP. X-ray analysis also demonstrates that varying the nature of intermolecular interactions leads to different modes of aggregation. Theoretical studies (DFT and TD-DFT) have been carried out to investigate how different modes of aggregation lead to changes in the optical (UV-VIS spectra) properties of these systems.

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“…This is the so-called cation-p interaction, which has the interaction energies decrease in the following order: Mg 2+ > Ca 2+ > Li + > Na + > K + , resulting in weaker interaction of antimonene with Na than Li. 54,55 Therefore, the diffusion barriers for Na migration are always lower than that for Li. The diffusion of Li/Na on the DL-Sb outside surface is similar to that of SL-Sb surface.…”

Section: Li/na Diffusionmentioning

confidence: 99%

Density functional study of Li/Na adsorption properties of single-layer and double-layer antimonenes

Wei

Sun

et al. 2019

RSC Adv.

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Do Cation⋅⋅⋅π Interactions Always Need to be 1:1?

Abstract: The more the better: Calculations and crystal‐structure analyses show that a single electron‐rich aromatic ring can simultaneously bind to two cations on its top and bottom π surfaces (see picture).

Cited by 40 publications

References 39 publications

Preorganized Bimetallic Nickel Complexes of Pyrazolate-Bridged Ligands for Cooperative Substrate Transformation

Preorganized Bimetallic Nickel Complexes of Pyrazolate-Bridged Ligands for Cooperative Substrate Transformation

Probing the aggregation behavior of 4-aminophthalimide and 4-(N,N-dimethyl) amino-N-methylphthalimide: a combined photophysical, crystallographic, microscopic and theoretical (DFT) study

Density functional study of Li/Na adsorption properties of single-layer and double-layer antimonenes

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