Deeper insight into the properties of the newly synthesized macrocycles as drug receptors – some preliminary quantum chemical studies. (14th December 2016)

• Record Type: Journal Article
• Authors: Ignaczak, Anna; Porwański, Stanisław; Szyszka, Michalina
• Is Part Of: New journal of chemistry. Volume 41:Number 2(2017)
• Page Start: 521
• Page End: 529
• Publication Date: 2016-12-14
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/c6nj03089k
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : We present the results of our experimental and theoretical studies on 1, 10- N, N ′-bis-(β-d -ureidocellobiosyl)-4, 7, 13-trioxa-1, 10-diazacyclopentadecane, its complex with aspirin and the corresponding host–guest interactions. 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.