Symbolic representation of the molecular conformation of calixarenes View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1992-08

AUTHORS

F. Ugozzoli, G. D. Andreetti

ABSTRACT

In calixarene chemistry there is a continuous search for new shaping units or substructures useful for molecular recognition or for the binding of ions. The problem of assigning their molecular conformations cannot be dealt with by the use of the dihedral angles as done until now, because this method contains intrinsic ambiguities. The new approach, proposed here, is based on the use of the set ofn pairs of torsion angles (conformational parameters) which involve the flexible part of the calixarene and it is free of ambiguities. Moreover, knowledge of the set of conformational parameters allows one to build straightforwardly three-dimensional molecular models. A symbolic representation of the molecular conformation of any calix[n]arene may be obtained by combining the Schöenflies symbol of the molecular symmetry together with the signs of the conformational parameters. More... »

PAGES

337-348

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf01133233

DOI

http://dx.doi.org/10.1007/bf01133233

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1049253741


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