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Computational prediction of trends in the selectivity of macrocyclic receptors for anions (1995)

Sohlberg, Karl ; Tarbet, Bryon J.

Springer

Journal of inclusion phenomena and macrocyclic chemistry 23 (1995), S. 203-212

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ISSN: 1573-1111

Keywords: Anion-receptors ; selectivity ; semiempirical computations

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract We seek a theoretical method which is capable of predicting trends in the binding affinity of macrocyclic receptors for various anions in aqueous solution. Success has been achieved in this endeavor by employing semiempirical methodology to compute the energetics of certain exchange reactions whereby anions are exchanged between a macrocyclic receptor and a cluster of water molecules. The method is computationally tractable with workstation-class computing hardware and is applicable to a wide range of guest/host systems. Computations for several anion/receptor systems are reported.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00709578

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