Molecular mechanics (MM3) calculations on benzocrown ether complexes of the alkali and alkaline earth cations
Conference
·
OSTI ID:560183
- Pacific Northwest National Lab., Richland, WA (United States)
The new metal-ligand feature of MM3 has been extended to benzocrown ether complexes of alkali and alkaline earth cations. Over 50 complexes were compared with the crystal structures retrieved from Cambridge Crystal Database. The results agree with experimental data. The averages of absolute deviations between experimental and calculated structural features are: metal-oxygen bond length, 0.03 {angstrom}; Metal-oxygen-carbon angles, 4.1{degrees}; and Metal-oxygen-carbon-carbon angles: 5.1{degrees}. Development of structure-function relationships is in progress.
- OSTI ID:
- 560183
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
Similar Records
Structural criteria for the rational design of selective ligands. Extension of the MM3 force field to aliphatic ether complexes of the alkali and alkaline earth cations
Alkali metal cation complexation by 1,3-alternate, mono-ionisable calix[4]arene-benzocrown-6 compounds
Rational Design of Cesium-Selective Ionophores and Chemosensors: Dihydrocalix[4]arene Crown-6 Ethers
Journal Article
·
Wed Jul 13 00:00:00 EDT 1994
· Journal of the American Chemical Society; (United States)
·
OSTI ID:7015378
Alkali metal cation complexation by 1,3-alternate, mono-ionisable calix[4]arene-benzocrown-6 compounds
Journal Article
·
Tue Apr 22 20:00:00 EDT 2014
· Supramolecular Chemistry
·
OSTI ID:1213310
Rational Design of Cesium-Selective Ionophores and Chemosensors: Dihydrocalix[4]arene Crown-6 Ethers
Journal Article
·
Sun Dec 14 23:00:00 EST 2003
· European Journal of Organic Chemistry, 24(4862-4869
·
OSTI ID:15007553