scholarly journals [3.2.1] and [4.1.1] isomers of Lehn’s [2.2.2] Cryptand:Prediction of ion selectivity by quantum chemical calculations XV

2021 ◽  
Author(s):  
Rudi van Eldik ◽  
Dušan Ćoćić ◽  
Ralph Puchta
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Ion Selectivity

scholarly journals Host-Guest Complexes of Two Isomeric 2,2’-Bioxazole Based {2}-Lehn-Type Cryptands. Prediction of Ion Selectivity by Quantum Chemical Calculations. Part XIV

2020 ◽  
Vol 13 (3) ◽  
pp. 215-222
Author(s):  
Dušan Ćoćić ◽  
Selina Siegl ◽  
Aliya Manaa ◽  
Svetlana Begel ◽  
Colin D. Hubbard ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Ion Selectivity

Host-guest complexes of the Beer-Can-cryptand: prediction of ion selectivity by quantum chemical calculations XI

2019 ◽  
Vol 72 (12) ◽  
pp. 2106-2114 ◽  
Author(s):  
Ralph Puchta ◽  
Dušan Ćoćić ◽  
Martin Michel ◽  
Rudi van Eldik
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Ion Selectivity

Host-Guest Complexes of Dodeka(ethylene)octamine: Prediction of Ion Selectivity by Quantum Chemical Calculations IX

2019 ◽  
Vol 645 (10) ◽  
pp. 701-705 ◽  
Author(s):  
Ralph Puchta ◽  
Daniel Walther ◽  
Matthias März ◽  
Svetlana Begel ◽  
Rudi van Eldik
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Ion Selectivity

Host - Guest Complexes of Bicyclic Hexaamine Cryptands - Prediction of Ion Selectivity by Quantum Chemical Calculations. III

2007 ◽  
Vol 60 (12) ◽  
pp. 889 ◽  
Author(s):  
Ralph Puchta ◽  
Roland Meier ◽  
Rudi van Eldik
Keyword(s):  
Density Functional Theory ◽  
Complex Formation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Alkaline Earth ◽  
Ion Selectivity ◽  
Cavity Size ◽  
Functional Theory ◽  
Formation Energies

Density functional theory (B3LYP/LANL2DZp) calculations on the structures and complex formation energies were performed to predict the alkali and alkaline earth ion selectivity of the cryptands 1,4,7,10,13,16,21,24-octaazabicyclo(8.8.8)hexacosane (N2N2N2) 1, 3,6,10,13,16,19-hexaazabicyclo(6.6.6)icosane (sarcophagine) 2 and 1,3,6,8,10,13,16,19-octaazabicyclo(6.6.6)icosane (sepulchrate) 3. Compounds 2 and 3 favour binding of Li+ and Mg2+ and exhibit a cavity size similar to [2.1.1], whereas cryptand 1 has a cavity size similar to [2.2.2] and prefers the selective binding of K+ and Ba2+. The cryptand flexibility of 1 is attributed mainly to the groups adjacent to the bridgehead nitrogens, whereas the main guiding feature for the flexibility of 2 and 3 can be traced back to the coordination of the ethylenediamine spacer.

The influence of the bridgehead in Saalfrank-type cryptands: prediction of ion selectivity by quantum chemical calculations XII†

2020 ◽  
Vol 73 (11) ◽  
pp. 1701-1711
Author(s):  
Jelena Balović ◽  
Dušan Ćoćić ◽  
Ralph Puchta ◽  
Andreas Scheurer ◽  
Rudi van Eldik
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Ion Selectivity
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