Study of the Experimental and Simulated Vibrational Spectra Together with Conformational Analysis of Thioether Cyanobiphenyl-Based Liquid Crystal Dimers
| Autor: | Antoni Kocot, Barbara Loska, Yuki Arakawa, Georg H. Mehl, Katarzyna Merkel |
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| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: |
Models
Molecular FTIR spectroscopy DFT simulations intermolecular interactions liquid crystal dimers spatially modulated phases Organic Chemistry General Medicine Sulfides Spectrum Analysis Raman Vibration Catalysis Computer Science Applications Liquid Crystals Inorganic Chemistry Spectroscopy Fourier Transform Infrared Quantum Theory Physical and Theoretical Chemistry Molecular Biology Spectroscopy |
| Zdroj: | International Journal of Molecular Sciences; Volume 23; Issue 14; Pages: 8005 |
| ISSN: | 1422-0067 |
| DOI: | 10.3390/ijms23148005 |
| Popis: | Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure and molecular interactions of the nematic and twist-bend phases of thioether-linked dimers. Infrared absorbance measurements were conducted in a polarized beam for a homogeneously aligned sample in order to obtain more details about the orientation of the vibrational transition dipole moments. The distributions to investigate the structure and conformation of the molecule dihedral angle were calculated. The calculated spectrum was compared with the experimental infrared spectra and as a result, detailed vibrational assignments are reported. |
| Databáze: | OpenAIRE |
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