| Autor: |
M. S. Fedorov, Syrbu Sa, Kiselev Mr, Ivan A. Filippov, Nina I. Giricheva, Belova Ea |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Journal of Molecular Structure. 1244:130890 |
| ISSN: |
0022-2860 |
| Popis: |
The results of quantum-chemical modeling of the self-assembly process in the system based on 4-alkylbenzenesulfonic acids and 4-pyridyl 4′-alkyloxybenzoates are presented. It has been shown that the interaction of the pyridyl fragment of 4-pyridyl 4′-alkyloxybenzoat and the sulfonic group of 4-alkylbenzenesulfonic acid leads to the strongest H-complexes. The potential function of proton transfer from the sulfonic group to the pyridyl fragment was simulated both in the gas phase and in a solvent (ethanol). It was found that an H-complex with a hydrogen bond of the O∙∙∙H–N type is formed between the compounds under study. FTIR spectra of the 1(4-alkylbenzenesulfonic acid) : 1(4-pyridyl 4′-alkyloxybenzoate) systems confirm the results of quantum chemical calculations. The mesomorphic properties of the 1(4-methylbenzenesulfonic acid) : 1(4-pyridyl 4′-heptyloxybenzoate) supramolecular complex were studied using DSC and polarizing microscopy. It is shown that the H-complex formed by 4-methylbenzenesulfonic acid and 4-pyridyl 4′-heptyloxybenzoate has a smectic mesophase with expanded temperature range (59o) in comparison with the 4-pyridyl 4′-heptyloxybenzoate (28o). |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect