Deeper insight into the properties of the newly synthesized macrocycles as drug receptors – some preliminary quantum chemical studies
| Autor: | Stanislaw Porwanski, Michalina Szyszka, Anna Ignaczak |
|---|---|
| Přispěvatelé: | Department of Theoretical and Structural Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163/165, 90-236 Łodz, Poland., Department of Organic and Applied Chemistry, Faculty of Chemistry, University of Lodz, Tamka 12, 91-403 Łodz, Poland. |
| Rok vydání: | 2017 |
| Předmět: |
Quantum chemical
drug receptors 010405 organic chemistry Chemistry Stereochemistry General Chemistry quantum chemical studies 010402 general chemistry Mass spectrometry 01 natural sciences Microanalysis Catalysis 0104 chemical sciences Computational chemistry Functional methods Theoretical methods Materials Chemistry Molecule newly synthesized macrocycles |
| Zdroj: | New Journal of Chemistry. 41:521-529 |
| ISSN: | 1369-9261 1144-0546 |
| DOI: | 10.1039/c6nj03089k |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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