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Theoretical study of chemical interactions in crown ether-cation complexes

Authors
Journal
Tetrahedron
0040-4020
Publisher
Elsevier
Publication Date
Volume
47
Issue
45
Identifiers
DOI: 10.1016/s0040-4020(01)80880-2
Keywords
  • Host-Guest
  • Crown Ether
  • Spherand
  • Ab Initio
  • Orbital Interactions
Disciplines
  • Chemistry

Abstract

Abstract The stable structures of complexes of crown ether, (8-crown-4), and its nitrogen and sulfur homologues, (8-N-4) and (8-S-4), with a guest cation Li + have been obtained by the minimal basis set ab initio MO calculations. By applying the interacting-orbital-pair scheme, a feature of chemical interactions in these species has been elucidated. An important factor which should control the stability of these complexes and the size of cavity is suggested. The binding ability of spherand compounds for lithium cation is studied by setting a simple model system.

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