Affinity capillary electrophoresis and density functional theory employed for the characterization of hexaarylbenzene-based receptor complexation with alkali metal ions

2011 ◽  
Vol 32 (9) ◽  
pp. 981-987 ◽  
Author(s):  
Sille Ehala ◽  
Petr Toman ◽  
Rajendra Rathore ◽  
Emanuel Makrlík ◽  
Václav Kašička
Keyword(s):  
Density Functional Theory ◽  
Capillary Electrophoresis ◽  
Alkali Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Alkali Metal Ions ◽  
Affinity Capillary Electrophoresis ◽  
Functional Theory

The interaction of NOTA as a bifunctional chelator with competitive alkali metal ions: a DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (83) ◽  
pp. 79485-79496 ◽  
Author(s):  
F. Y. Adeowo ◽  
B. Honarparvar ◽  
A. A. Skelton
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Dft Study ◽  
Alkali Metal Ions ◽  
Functional Theory ◽  
Bifunctional Chelator

This work investigates NOTA–alkali metal (Li+, Na+ and K+ and Rb+) complexation using density functional theory.

Electronic structures, spectroscopic properties, and reaction activities of porphyrins with alkali metal ions: density functional theory approach to the central metal effects

2012 ◽  
Vol 16 (07n08) ◽  
pp. 927-934 ◽  
Author(s):  
Luyang Zhao ◽  
Dongdong Qi ◽  
Lijuan Zhang ◽  
Ming Bai ◽  
Xue Cai
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Ions ◽  
Metal Ion ◽  
Density Functional ◽  
State Transitions ◽  
Theory Approach ◽  
Central Metal ◽  
Functional Theory ◽  
Molecular Stability

Density functional theory (DFT) calculation method was employed to investigate a series of nine alkali metal porphyrins (alk-Pors), namely HLiPor , HNaPor , HKPor , Li2Por , LiNaPor , LiKPor , Na2Por , NaKPor , and K2Por . These molecules show different configurations depending on different metal ions which locate over the central hole of the porphyrin ligand. Alk-Pors with larger-radius metal ion have smaller binding energy and thus is more difficult to keep stable. Further detailed molecular stability analysis was carried out by noncovalent interaction and electrostatic interaction via RDG and NBO charge distribution. UV-vis spectra of these nine compounds also show different spectral shapes depending on the central metals, and the dominant state transitions with high degeneracy are revealed to be influenced by high molecular symmetric order. Finally their difference in reactivity due to the electronegativity of central metals and the nature of porphyrin rings are predicted by electrostatic potential and Fukui functions.

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