Cation···π interactions: QTAIM and NBO studies on the interaction of alkali metal cations with heteroaromatic rings

Liu, Cuicui; Zeng, Yanli; Li, Xiaoyan; Zheng, Shourong; Zhang, Xueying

doi:10.1007/s11224-014-0433-3

Cited by 4 publications

(1 citation statement)

References 55 publications

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“…Interestingly, the changes in these delocalization energies, with respect to X, run opposite to the changes in the corresponding interaction energies for both the terminal and central complexes. That is, the smaller the charge transfer, n X → lp* Li + , is, the larger the magnitude of the Li + complexation energy is; this is a result that highlights the pivotal role played by the electrostatic interactions in the binding of Li + in these complexes [84].…”

Section: CLmentioning

confidence: 98%

A Model Halogen-Bonded Network as a Potential Tube-like Host for Li+: A DFT Study

Parra

2023

Inorganics

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The formation of a halogen-bonded network using four NHX-(CH2)3-NX-(CH2)3-NHX molecules (X = Cl, Br, or I) is investigated using DFT. The self-assembly of the four basic motifs results in a tube-like structure with C4h symmetry, with one halogen-bonded network located at each end of the structure and one at its center. Each halogen-bonded network has four quasi-planar N-X···N interactions with binding energies that increase with the size of X. The structure is found to bind Li+ at each of the halogen-bonded networks, albeit more strongly at its center. The binding of Li+ is driven by halogen atom lone pairs that produce a rich electron density orthogonal to the halogen bond. The presence and strength of the interactions are further examined using AIM and NBO calculations. Lastly, IRC calculations are performed to examine the transitions between the Li+ complex minima and, thus, the potential for transporting the metal ion from one end of the tube to the other. Based on the tetrameric structure, a model intramolecular structure is built and considered as a potential host for Li+. In this case, the central intermolecular N-X···N network is replaced by an intramolecular Si-C≡C-Si network. Interestingly, both intermolecular and intramolecular structures exhibit similar Li+ binding abilities.

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Section: CLmentioning

confidence: 98%

A Model Halogen-Bonded Network as a Potential Tube-like Host for Li+: A DFT Study

Parra

2023

Inorganics

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Synthesis of Dipotassium 2,2′‐Bis(2‐oxidobenzylideneamino)‐4,4′‐dimethyl‐1,1′‐biphenyl Derivatives and Use as Ligand Transfer Reagent

et al. 2018

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The condensation of 2,2′-diamino-4,4′-dimethyl-1,1′biphenyl with 2-hydroxybenzaldehyde (salicylaldehyde) or their 3-, 4-or 5-methoxy substituted congeners leads to the formation of 2,2′-bis(salicylideneamino)-4,4′-dimethyl-1,1′-biphenyl (1a) and their methoxy-substituted congeners 1b-1d. Deprotonation of 1a with KH yields octameric and wheel-shaped dipotassium 2,2′-bis(2-oxidobenzylideneamino)-4,4′-dimethyl-1,1′-biphenyl (2a) that is only very sparingly soluble in common [a]

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Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 5–6) and the discipline

2015

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Cation···π interactions: QTAIM and NBO studies on the interaction of alkali metal cations with heteroaromatic rings

Cited by 4 publications

References 55 publications

A Model Halogen-Bonded Network as a Potential Tube-like Host for Li+: A DFT Study

A Model Halogen-Bonded Network as a Potential Tube-like Host for Li+: A DFT Study

Synthesis of Dipotassium 2,2′‐Bis(2‐oxidobenzylideneamino)‐4,4′‐dimethyl‐1,1′‐biphenyl Derivatives and Use as Ligand Transfer Reagent

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 5–6) and the discipline

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