Back to Search
Start Over
Crystal structures of complexes of ammonium and potassium hexafluorophosphate with dibenzo-18-crown-6. Molecular mechanics studies on the uncomplexed macrocycle
- Source :
- Scopus-Elsevier
- Publication Year :
- 1996
- Publisher :
- Elsevier BV, 1996.
-
Abstract
- Crown ether complex formed by the dibenzo-18-crown-6 (DB18C6) macrocycle with ammonium and potassium hexafluorophosphate have been prepared and their crystal structures have been determined by single crystal X-ray analyses. The ammonium compound consists of a 2:1 mixture of NH4 (DB18C6)PF6 and free DB18C6 ligand (compound 1). Crystals are monoclinic, space group P21/c with a=12.638(2), b=13.118(4), c=20.927(9) A , β=106.21(2)°, V=3331(2) A 3 and Z=4 (R=0.0457) . The ammonium cation interacts with the six oxygen atoms of the crown ether and with two fluorine atoms of a PF6− anion. The potassium derivative (compound 2) consists of K(DB18C6)PF6 units. Crystals are monoclinic, space group P2/c, with a=15.744(8), b=7.945(3), c=37.59(2) A , β=94.27(4)° , V=4689(4) A 3 and Z=8 (R=0.0786) . The potassium atoms of the three independent complexes are linked to the six oxygen atoms of the DB18C6 ligand and to fluorine atoms of two PF6− anions. Molecular mechanics calculations were performed on the uncomplexed DB18C6 molecule by using the MM2 force field.
- Subjects :
- chemistry.chemical_classification
Potassium hexafluorophosphate
Potassium
18-Crown-6
Inorganic chemistry
chemistry.chemical_element
Crystal structure
Inorganic Chemistry
chemistry.chemical_compound
Crystallography
chemistry
Materials Chemistry
crystal structures
molecular mechanics
crown ion-pair complexes
Molecule
Ammonium
Physical and Theoretical Chemistry
Crown ether
Monoclinic crystal system
Subjects
Details
- ISSN :
- 00201693
- Volume :
- 252
- Database :
- OpenAIRE
- Journal :
- Inorganica Chimica Acta
- Accession number :
- edsair.doi.dedup.....ca0765553f4786c1ea769e9a4f247642