Deeper insight into the properties of the newly synthesized macrocycles as drug receptors – some preliminary quantum chemical studies

Abstract

The article presents the results of our more extended studies performed on one of the carbohydrate derivatives of azacrown ethers that were recently synthesized in our laboratory. An attempt is made to explain the interactions between 1,10-N,N′-bis-(β-D-ureidocellobiosyl)-4,7,13-trioxa-1,10-diazacyclopentadecane (host) and the aspirin molecule using theoretical methods. The structure and other properties of the complex formed by the two molecules revealed by NMR, IR spectrometry and microanalysis are compared to the results of quantum calculations performed with the semiempirical and density functional methods for several selected geometries.