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Polarized infrared spectra, birefringence and DSC measurements and DFT calculations for liquid crystal dimers based on ether cyanobiphenyl with nematic twist-bend phase and their mixtures

Version 1.0

Merkel, Katarzyna; Loska, Barbara; Arakawa, Yuki, 2025, "Polarized infrared spectra, birefringence and DSC measurements and DFT calculations for liquid crystal dimers based on ether cyanobiphenyl with nematic twist-bend phase and their mixtures", https://doi.org/10.18150/WZ6BLZ, RepOD, V1

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Description

The files contain raw data from the analysis to be published in the article entitled „Mix And Match: Twist-Bend Nematic Behaviour In Liquid Crystal Dimer Mixtures".

The subject of this study were binary mixtures of 1,ω-bis(4-cyanobiphenyl-4’-yloxy) alkanes, referred to as the CBOnOCB series, where n refers to the number of methylene units in the flexible alkyl spacer. We selected odd-spaced nematogens from the CBOnOCB series (n = 3, 7), which do not exhibit a stable NTB phase individually. The data include the raw infrared spectra as a function of temperature and from a polarized beam for one liquid crystal dimer (BCO7OCB) and its mixture with CBO3OCB dimer in a percentage ratio of 50:50 . The files from the infrared spectroscopic measurements are in a file with the extension bsp, which include a description of the temperatures and polarizations, and contain the determined integral absorbances for selected bands. The samples studied are ether dimers with a mesogenic group: cyanobiphenyl, while the linker length between the arms is 3 and 7. The attached files are labeled with the sample name and polarization. 

(2025-03)
Subject
Engineering; Physics
Keyword

FTIR spectroscopy, birefringence, DFT simulations, mixtures, liquid crystal dimers, twist–bend phase, self-assembling

CC BY - Creative Commons Attribution 4.0 CC BY - Creative Commons Attribution 4.0

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DFT_data.zip
ZIP Archive - 9.8 MB - Mar 10, 2025 - 1 Download
MD5: 505255c435328d4cd187d480d7e388c7
License: CC BY - Creative Commons Attribution 4.0
Electronic structure calculations of the molecules were performed using the Gaussian16 software package. The density functional theory (DFT) was employed to calculate various molecular properties, including molecular structures, harmonic vibrational force constants, absolute infrared (IR) intensities, and components of transition dipole moments. The polarization basis set (6-311 (d, p)) was used for the calculations. To calculate the spectral density components, information about the transition dipole moments for specific vibrations was used. Data contains all raw data from simulations as a log files. CBO3O. log file contains data for optimization of molecular structure for CBO3OCB dimer. CBO3O-d. log file contains data for calculations of harmonic vibrational force constants, absolute infrared (IR) intensities, and components of transition dipole moments for CBO3OCB dimer. CBO7O. log file contains data for optimization of molecular structure for CBO7OCB dimer and calculations of harmonic vibrational force constants, absolute infrared (IR) intensities. CBO7-CBO3-o.log file contains data for optimization of molecular structure for pairs of molecules (CBO3OCB and CBO7OCB). CB07-CBO3-f.log file contains data for calculations of harmonic vibrational force constants, absolute infrared (IR) intensities for pairs of molecules after optimization (CBO3OCB and CBO7OCB). CBO7-CBO3-4.log file contains data for optimization of four-molecules system (two mixed pairs formed from symmetric dimers CBO3OCB and CbO7OCB). The molecules were aligned at a distance based on X-ray data (approximately 6 Å) and the system was then optimized. The file CBO7-CBO3-4freez2d.log contains frequency and intensity calculations, as well as components of the transition dipole moment for the previously optimized system. In order to take into account the influence of the environment of the surrounding molecules and to account for the intermolecular interactions that occur, one central molecule was selected for which the IR spectrum and the transition dipole moments were calculated and the rest of the molecules were frozen to save time. Suggested software to open: For .zip: 7-zip For .log: ChemCraft
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dsc-data.zip
ZIP Archive - 2.0 MB - Mar 10, 2025 - 0 Downloads
MD5: d97d035b2e9885030e763c4c33f39991
License: CC BY - Creative Commons Attribution 4.0
The phase-transition temperatures and associated enthalpy changes were determined using differential scanning calorimetry (DSC) on a DSC-60 Plus (Shimadzu Corp., Kyoto, Japan). Calibration was performed using indium, and the measurements were performed over heating/ cooling/heating cycles at a rate of 10K/min under an N2 gas flow (50 mL/min). The raw data from the DSC measurements were collected in Excel and TextPad files. CBO3OCB(10domin).xlsx file contains data for the CBO3OCB dimer. Exp67-1(CBO7OCB)(10domin).xlsx file contains the raw data for the CBO7OCB dimer, while the file CBO3OCB CBO7OCB =50 50 (mol).txt, contains data for a 50:50 molar ratio mixture of these two dimers. Suggested software to open: For .zip: 7-zip For .xlsx: Libre office For: .txt: TextPad, ModernCSV
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o3o-o7o-50-50-mix-dn.zip
ZIP Archive - 816.1 KB - Mar 10, 2025 - 0 Downloads
MD5: 84915147ca5d9e97aaf7f8d673502a04
License: CC BY - Creative Commons Attribution 4.0
Optical birefringence measurements were performed using an interferometric method, utilizing a spectrometer (Avaspec-2048) equipped with a halogen light source and an optical fiber detector. The experiments were carried out during cooling at a rate of 4 K/min to monitor phase transitions and associated birefringence changes. Planar-aligned commercial cells with a thickness of 11.7 µm were used. The file o3o-o7o-50-50-mix-dn.zip contains raw data from birefringence measurements for the mixtures of dimers. The 73 files with the name of each temperature, starts from 335 K up to 456K. Suggested software to open: For .zip: 7-zip For .tra: ModernCSV
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o3o-o7o-50-50-mix-IR.zip
ZIP Archive - 1.4 MB - Mar 10, 2025 - 0 Downloads
MD5: 4c32c5ae31ba65b5b814fc14e5f83725
License: CC BY - Creative Commons Attribution 4.0
The file contains raw data from infrared spectroscopic measurements for a sample of mixtures of two liquid crystal dimers: CBO3OCB and CBO7OCB. Mixtures were prepared by dissolving the combination of dimers in tetrahydrofuran (stabilizer free). The infrared spectra were measured using a HYPERION II microscope (Bruker Optics GmbH & Co. KG)., as a function of temperature and polarizer rotation across the wavenumber range of 500–4000 cm⁻¹ . Each file contains 54 FTIR spectra, for a polarizer angle of 0 (t_00-ptemp.bsp) and 90 (t_90-ptemp.bsp). The measurements were taken with the cooling and heating rate of 1K/min. The columns contain the determined integral absorbances for the selected bands, The column heading is described by the wave number of the band, e.g.: p1600 (means that these are the integral absorbances for the band lying at 1600 cm-1) Suggested software to open: For .zip: 7-zip For .bsp: WinIR Pro
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o7o-dn.zip
ZIP Archive - 542.8 KB - Mar 10, 2025 - 0 Downloads
MD5: ceb2df2b678d8336fc8595b2f013424b
License: CC BY - Creative Commons Attribution 4.0
Optical birefringence measurements were performed using an interferometric method, utilizing a spectrometer (Avaspec-2048) equipped with a halogen light source and an optical fiber detector. The experiments were carried out during cooling at a rate of 4 K/min to monitor phase transitions and associated birefringence changes. Planar-aligned commercial cells with a thickness of 11.7 µm were used. The file o7o-dn.zip contains raw data from birefringence measurements for the CBO7OCB dimer. The 46 files with the name of each temperature, starts from 380 K up to 460K. Suggested software to open: For .zip: 7-zip For .tra: ModernCSV
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o7o-IR.zip
ZIP Archive - 1.0 MB - Mar 10, 2025 - 0 Downloads
MD5: 8e051e457131e54ab59b4fa59c7cb563
License: CC BY - Creative Commons Attribution 4.0
The file folder contains raw data from infrared spectroscopic measurements for a sample of an symmetric liquid crystal dimer abbreviated CBO7OCB: the mesogenic group - cyanobiphenyl, the bridge connecting the mesogen and aliphatic linker contains a oxygen atoms on both sides, the linker - contains 7 carbon atoms in the aliphatic chain. The infrared spectra were measured using a HYPERION II microscope (Bruker Optics GmbH & Co. KG)., as a function of temperature and polarizer rotation across the wavenumber range of 500–4000 cm⁻¹ . Each file contains 38 FTIR spectra, for a polarizer angle of 0 (t_00-ptemp.bsp) and 90 (t_90-ptemp.bsp). The measurements were taken with the cooling and heating rate of 1K/min.. The columns contain the determined integral absorbances for the selected bands, The column heading is described by the wave number of the band, e.g.: p1600 (means that these are the integral absorbances for the band lying at 1600 cm-1) Suggested software to open: For .zip: 7-zip For .bsp: WinIR Pro
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