ISSN:
0948-5023
Keywords:
Keywords Calixarene tetraester
;
Sodium complex
;
Molecular mechanics
;
Semi-empirical
;
Partial charge
;
Geometry optimisation
;
Atom type
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract This paper describes the use of molecular mechanics to model the geometry of the sodium complex of a calix[4]arene tetraester, in the 1,3-alternate conformation 1. Partial charges were assigned to the calixarene on the basis of semi-empirical (AM1, PM3, MNDO, INDO, CNDO and ZINDO) calculations and the binding of the sodium ion to the calixarene was modelled using molecular mechanics. Agreement between the optimised and X-ray structures of the complex was very good. The effect of placing the cation in different starting positions on the energy-minimised geometry of the complex is described.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s008940050083
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