Szczegóły publikacji
Opis bibliograficzny
Comparative X-ray diffraction study of two liquid crystalline compounds with chiral centers based on (S)-(+)-2-octanol and (S)-(+)-3-octanol / A. Deptuch, A. Lelito, B. Sęk, M. Urbańska // Acta Physica Polonica. A ; ISSN 0587-4246. — 2024 — vol. 146 no. 1, s. 79–86. — Bibliogr. s. 85–86, Abstr. — Publikacja dostępna online od: 2024-07-30
Autorzy (4)
- Deptuch Aleksandra
- Lelito Aleksandra
- AGHSęk Bartosz
- Urbańska Magdalena
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 161243 |
|---|---|
| Data dodania do BaDAP | 2025-07-25 |
| Tekst źródłowy | URL |
| DOI | 10.12693/APhysPolA.146.79 |
| Rok publikacji | 2024 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Creative Commons | |
| Czasopismo/seria | Acta Physica Polonica, A |
Abstract
The structure of the antiferroelectric smectic C∗A phase is investigated for two liquid crystals with almost identical molecular structures, except for chiral centers. The X-ray diffraction results determined the crystal unit cell parameters, smectic layer spacing, average distance within layers, and correlation length of the short-range positional order. The coe cients of thermal expansion are determined for the crystal phases. The molecular modeling with the semi-empirical PM7 method and density functional theory calculations with the def2TZVPP basis set and B3LYP-D3(BJ) functional are applied to determine the tilt angle of molecules from the experimental smectic layer spacing. The most probable conformations are then selected based on a comparison with the tilt angle measured by the electroffoptic method, known from the previous results. In the most suitable molecular models, the chiral chain makes an approximately 90◦ angle with the molecular core, and some fragments in the uorinated part of the achiral terminal chain are in the gauche conformation.
