Events The 13th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session f. Polymer and Supramolecular Chemistry of the event The 13th International Electronic Conference on Synthetic Organic Chemistry

Published date

05 Nov, 2009

Citation

José Vázquez Tato, Francisco Meijide, Aida Jover, Mercedes Álvarez Alcalde, Álvaro Antelo, Theoretical calculations on conformations of bile-acid based dimers. Interactions with ibuprofen, in Proceedings of The 13th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2009, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-13-00257

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Theoretical calculations on conformations of bile-acid based dimers. Interactions with ibuprofen

José Vázquez Tato ¹

Francisco Meijide ¹

Aida Jover ¹

Mercedes Álvarez Alcalde ¹

Álvaro Antelo ¹

1. Departamento de Química Física, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain

Abstract

An AM1 semiempirical method (Gaussian 03) was used to perform molecular structure optimizations in gas phase of two tail-to-tail bile acid-based dimers by an isophthalic acid bridge. The method was also used to study the interactions with the potential guest ibuprofen with the idea of applicative results.

Keywords

Synthesis and characterization of new tail-to-tail dimers of bile acids with different spacers

Complexation of adamantyl derivatives by a β–cyclodextrin dimer.