Macrocyclic ligand design. A synthetic, solvent extraction, computational and NMR study of the effect of cryptand flexibility on sodium ion affinity

Adam, Kenneth R., Atkinson, Ian M., Kim, Jeong, Lindoy, Leonard F., Matthews, Owen A., Meehan, Gearge V., Raciti, Fiona, Skelton, Brian W., Svenstrup, Neils, and White, Allan H. (2001) Macrocyclic ligand design. A synthetic, solvent extraction, computational and NMR study of the effect of cryptand flexibility on sodium ion affinity. Dalton Transactions, 16. pp. 2388-2397.

[img] PDF (Published Version) - Published Version
Restricted to Repository staff only

View at Publisher Website: http://dx.doi.org/10.1039/B102585F
 
14
1


Abstract

The rigidity of a series of cryptands incorporating an N₂O₆-donor has been shown to have a marked effect on the ability of such species to complex sodium ions. X-Ray and associated computational investigations, including molecular mechanics, semi-empirical (AM1) and ab initio (density functional) studies, coupled with the results of sodium picrate extraction experiments and NMR studies, have been employed to probe the conformational aspects influencing sodium ion complexation along the ligand series. It is concluded that the ease with which a cryptand is able to adopt an endo–endo conformation is an important factor affecting the occurrence of inclusive metal-ion binding in these systems.

Item ID: 13171
Item Type: Article (Research - C1)
ISSN: 1477-9234
Keywords: Ab initio calculations; cryptands; macrocyclic chemistry; NMR spectroscopy; X-ray crystallography
Date Deposited: 28 Feb 2013 03:00
FoR Codes: 03 CHEMICAL SCIENCES > 0305 Organic Chemistry > 030599 Organic Chemistry not elsewhere classified @ 66%
03 CHEMICAL SCIENCES > 0302 Inorganic Chemistry > 030204 Main Group Metal Chemistry @ 34%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970103 Expanding Knowledge in the Chemical Sciences @ 100%
Downloads: Total: 1
More Statistics

Actions (Repository Staff Only)

Item Control Page Item Control Page