The simultaneous recognition mechanism of cations and anions using macrocyclic–iodine structures: insights from dispersion-corrected DFT calculations

2020 ◽  
Vol 22 (41) ◽  
pp. 23795-23803
Author(s):  
Renato Pereira Orenha ◽  
Glaucio Régis Nagurniak ◽  
Matheus Cachoeira Colaço ◽  
Giovanni Finoto Caramori ◽  
Maurício Jeomar Piotrowski ◽  
...  
Keyword(s):  
Crown Ether ◽  
Dft Calculations ◽  
Recognition Mechanism

The design of structures to recognize ions is growing in recent years. Here, the simultaneous recognition of cations and anions by a macrocycle comprising a simple crown ether and an iodine-triazole unit has been investigated using DFT calculations.

scholarly journals Molecular cleft or tweezer compounds derived from trioxabicyclo[3.3.1]nonadiene diisocyanate and diacid dichloride

2015 ◽  
Vol 11 ◽  
pp. 1-8 ◽  
Author(s):  
Gert Kollenz ◽  
Ralf Smounig ◽  
Ferdinand Belaj ◽  
David Kvaskoff ◽  
Curt Wentrup
Keyword(s):  
Rare Earth ◽  
Crown Ether ◽  
Dft Calculations ◽  
Metal Ions ◽  
Rare Earth Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
X Ray ◽  
X Ray Crystallography ◽  
Derivatives Of

The structures of two derivatives of the bisdioxine diisocyanate 1, the bisurea 4 and the biscarbamate 5, are established by X-ray crystallography and DFT calculations. These compounds possess endo,endo structures, in the case of the bisurea 4 with two nearly parallel pendant chains. The X-ray structures are reproduced very well by DFT calculations. Similar endo,endo conformations are calculated for the bisamide crown ether derivatives 7, where two proximate and nearly parallel crown ether units endow the molecules with a claw-like molecular cleft or tweezer structure as evidenced by an enhanced ability to extract some alkali, alkaline earth and rare earth metal ions.

ChemInform Abstract: Synthesis, Structures and DFT Calculations on Alkaline-Earth Metal Azide-Crown Ether Complexes.

ChemInform ◽  
2008 ◽  
Vol 39 (22) ◽  
Author(s):  
Michael D. Brown ◽  
Martin F. Davis ◽  
John M. Dyke ◽  
Francesco Ferrante ◽  
William Levason ◽  
...  
Keyword(s):  
Crown Ether ◽  
Dft Calculations ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Metal Azide ◽  
Crown Ether Complexes

scholarly journals Achiral Molecular Recognition of Substituted Aniline Position Isomers by Crown Ether Type Chiral Stationary Phase

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 493
Author(s):  
Atsushi Ohnishi ◽  
Tohru Shibata ◽  
Tatsuya Imase ◽  
Satoshi Shinkura ◽  
Kanji Nagai
Keyword(s):  
Molecular Recognition ◽  
Crown Ether ◽  
Stationary Phase ◽  
Steric Hindrance ◽  
Quantum Chemical ◽  
Chiral Stationary Phase ◽  
Positional Isomers ◽  
Substituted Anilines ◽  
Recognition Mechanism ◽  
Aryl Amines

To understand the selectivity of the crown ether type chiral stationary phase (CSP), the retention selectivity for aniline and the positional isomers of substituted anilines were studied. In various substituted isomers, except nitroaniline, a remarkable decrease of retention due to steric hindrance was observed for the 2-substituted isomer. To determine the detailed molecular recognition mechanism, quantum chemical calculations were performed for the aggregates between the crown ether and the anilines. The results suggested that the 20-Crown-6, which includes a phenyl-substituted 1,1′-binaphthyl moiety, interacts with alkyl and aryl amines in an unconventional form different from the proposed one for 18-Crown-6.

scholarly journals Chiroptical inversion of a planar chiral redox-switchable rotaxane

2019 ◽  
Vol 10 (43) ◽  
pp. 10003-10009 ◽  
Author(s):  
Marius Gaedke ◽  
Felix Witte ◽  
Jana Anhäuser ◽  
Henrik Hupatz ◽  
Hendrik V. Schröder ◽  
...  
Keyword(s):  
Crown Ether ◽  
Dft Calculations ◽  
Sign Reversal ◽  
Main Band ◽  
Reversible Redox ◽  
Redox Switching

Reversible redox-switching of a planar chiral [2]rotaxane with a tetrathiafulvalene-bearing crown ether macrocycle generates a complete sign reversal of the main band in the ECD spectrum, as shown by experiment and rationalised by DFT calculations.

Synthesis, Structures and DFT Calculations on Alkaline-Earth Metal Azide-Crown Ether Complexes

2008 ◽  
Vol 14 (8) ◽  
pp. 2615-2624 ◽  
Author(s):  
Michael D. Brown ◽  
Martin F. Davis ◽  
John M. Dyke ◽  
Francesco Ferrante ◽  
William Levason ◽  
...  
Keyword(s):  
Crown Ether ◽  
Dft Calculations ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Metal Azide ◽  
Crown Ether Complexes

scholarly journals A structural study of alkaline earth metal complexes with hybrid disila-crown ethers

2017 ◽  
Vol 46 (27) ◽  
pp. 8727-8735 ◽  
Author(s):  
Fabian Dankert ◽  
Kirsten Reuter ◽  
Carsten Donsbach ◽  
Carsten von Hänisch
Keyword(s):  
Crown Ether ◽  
Dft Calculations ◽  
Crown Ethers ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Complex Stability ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crown Ether Complexes

A series of disila-crown ether complexes have been characterized by single crystal X-ray diffraction. The complex stability of different systems were studied by DFT calculations and proton NMR experiments.

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation
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