More rigid macrocyclic ligands that show metal ion size-based selectivity. Crystallographic, molecular mechanics, and formation constant study of the complexes of bridged cyclen

1988 ◽  
Vol 110 (9) ◽  
pp. 2788-2794 ◽  
Author(s):  
Robert D. Hancock ◽  
Susan M. Dobson ◽  
Ann. Evers ◽  
Peter W. Wade ◽  
M. Patrick. Ngwenya ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Formation Constant ◽  
Macrocyclic Ligands ◽  
Ion Size

scholarly journals Consistent force field for metalloporphyrins

2010 ◽  
Vol 75 (12) ◽  
pp. 1671-1683
Author(s):  
Ljubica Andjelkovic ◽  
Sonja Grubisic ◽  
Ivana Djordjevic ◽  
Matija Zlatar ◽  
Svetozar Niketic ◽  
...  
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Molecular Mechanics ◽  
Metal Ion ◽  
Graphite Layer ◽  
Normal Coordinate ◽  
Out Of Plane ◽  
Equilibrium Structures ◽  
Ion Size ◽  
Consistent Force Field

Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorpted on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyrins, which included an out-of-plane bending function. Normal-coordinate Structural Decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers were also stereochemically characterized and compared with available experimental data and with conformers obtained in a previous MM study.

Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids

1998 ◽  
Vol 37 (13) ◽  
pp. 3310-3315 ◽  
Author(s):  
Peter Comba ◽  
Karsten Gloe ◽  
Katsutoshi Inoue ◽  
Torsten Krüger ◽  
Holger Stephan ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Selective Extraction ◽  
Molecular Mechanics Calculations

The formation of thymidine-based T-tetramers with remarkable structural and metal ion size effects

2011 ◽  
Vol 9 (4) ◽  
pp. 1030-1033 ◽  
Author(s):  
Qun Luo ◽  
Dayong Wu ◽  
Shixiong Liu ◽  
Daihua Tang ◽  
Yong Huang ◽  
...  
Keyword(s):  
Size Effects ◽  
Metal Ion ◽  
Ion Size

New Fluorescence PET Systems Based on N2S2Pyridine-Anthracene-Containing Macrocyclic Ligands. Spectrophotometric, Spectrofluorimetric, and Metal Ion Binding Studies

2005 ◽  
Vol 44 (22) ◽  
pp. 8105-8115 ◽  
Author(s):  
Abel Tamayo ◽  
Carlos Lodeiro ◽  
Lluis Escriche ◽  
Jaume Casabó ◽  
Berta Covelo ◽  
...  
Keyword(s):  
Metal Ion ◽  
Macrocyclic Ligands ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Binding Studies
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