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Rotational Flexibility in NH4+−Encapsulated 18-Crown-6 Studied by Molecular Dynamics and Positron Annihilation: Where Does the Positron Localize?
- Source :
- The Journal of Physical Chemistry A. 109:1269-1271
- Publication Year :
- 2005
- Publisher :
- American Chemical Society (ACS), 2005.
-
Abstract
- Conformational flexibility of the ammonium complex of macrocyclic 18-crown-6 at 100 K � T � 300 K is studied using a positron microprobe in conjunction with molecular dynamics simulations. The ammonium cation, encapsulated in a three-pointed hydrogen-bonding perching arrangement, undergoes unhindered facile rotation inside the crown cavity, and the ether backbone adopts itself to the dynamic cation conformation. Preferential localization of the positron in the vicinity of the encapsulated cation results in the positron sensing changes in the local electron density distribution arising from the unrestricted rotational motion of the cation as well as from the slow motion of the crown backbone and hence sensing only an average conformation of the complex. ? 2005 American Chemical Society.
- Subjects :
- Microprobe
Flexibility (anatomy)
Gauche torison angle
Ether
Molecular dynamics
Hydrogen bonds
chemistry.chemical_compound
Positron
medicine
Ammonium
Crown ethers
Physics::Chemical Physics
Physical and Theoretical Chemistry
Ammonium thiocyanate
Ammonium compounds
Quantitative Biology::Biomolecules
Positron annihilation spectroscopy
Chemistry
Methanol
18-Crown-6
Rotation around a fixed axis
Computer simulation
Conformations
Solutions
Crystallography
medicine.anatomical_structure
Positive ions
Acrylics
Ammonium complex
Single crystals
Carrier concentration
Positron microprobe
Atomic physics
Dissolution
Subjects
Details
- ISSN :
- 15205215 and 10895639
- Volume :
- 109
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry A
- Accession number :
- edsair.doi.dedup.....8b167bbddcb0e106c811a7d9f3d0d90c