Molecular Recognition, Conformational Behavior, and Spectral Characteristics of Oxatub[4]arene Macrocycle
| Autor: | Shridhar P. Gejji, Dipali N. Lande |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Density gradient
Chemistry Atoms in molecules Supramolecular chemistry Infrared spectroscopy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Redox 0104 chemical sciences Crystallography Molecular recognition Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Dispersion (chemistry) |
| Zdroj: | The Journal of Physical Chemistry A. 122:714-723 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.7b12472 |
| Popis: | In the present work, we analyze molecular recognition behavior of synthetic hydroxylated oxatub[4]arene (TA4) receptor toward the methyl viologen in different redox states. The supramolecular binding of methyl viologen guest toward TA4 macrocyclic scaffold has been studied employing the dispersion corrected ωB97X-D based density functional theory. The methyl viologen in dicationic and neutral forms revealed distinct features in electronic, 1H nuclear magnetic resonance, and infrared spectra. Quantum theory of atoms in molecules in conjunction with the noncovalent interaction reduced density gradient in real space have been used as tools to characterize the underlying host–guest binding. |
| Databáze: | OpenAIRE |
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