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Cation binding to “crown” ethers: An ab initio model study

✍ Scribed by A. Pullman; C. Giessner-Prettre; Yu.V. Kruglyak

Book ID
103015813
Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
524 KB
Volume
35
Category
Article
ISSN
0009-2614

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✦ Synopsis

An ST0/3G study of the binding of alkali cations to dimcthylether is performed. The study of the conformation of free l%xown4 nad of its Li+complex indicates that D moditicstion of the conformation of the polyether accompanies the co_mplcxation.

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The binding energy of the Li+ ion to twenty-two molecules with basic functional groups has been calculated using abinitio SCF techniques. The bases studied represent a number of different types of functiona! groups, i.e. -0 Z-N. x. -8-0, -0-, -N:, -eN and -N=. The calculated binding energies compare