Conformational Analysis of p-Substituted Calix[6]arenes by Molecular Mechanics and Quantum-Chemical Methods View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2001-11

AUTHORS

A. N. Novikov, V. A. Bacherikov, A. I. Gren

ABSTRACT

The molecular mechanics (AMBER 3.0) and quantum-chemical (AM1) calculations indicated that in the series of calix[6]arenes substituted on the upper rim, the preferable conformation is a pinched cone stabilized by the nonequivalent hydrogen bonds on the lower rim of the macrocycle molecule. For the basic conformers of the macrocycles under study, the endocyclic dihedral angles between the planes of the benzene rings characterizing the shape of the macrocycles were calculated. The results of AM1 and AMBER 3.0 calculations agree with the results of the conformational analysis of calix[6]arene molecules by experimental and theoretical methods. More... »

PAGES

906-913

Identifiers

URI

http://scigraph.springernature.com/pub.10.1023/a:1015040231965

DOI

http://dx.doi.org/10.1023/a:1015040231965

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1033407097


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