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Polarized infrared spectra and DFT calculations for liquid crystal dimers based on thioether linked napthalene based dimers with nematic twist-bend phase

Version 1.0

Loska, Barbara; Merkel, Katarzyna; Arakawa, Yuki, 2025, "Polarized infrared spectra and DFT calculations for liquid crystal dimers based on thioether linked napthalene based dimers with nematic twist-bend phase", https://doi.org/10.18150/IUMWS0, RepOD, V1

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Description

The files contain raw data from the analysis to be published in the article entitled „Theoretical Insights into Twist-Bend Nematic Liquid Crystals: Infrared Spectra Analysis of Naphthalene-Based Dimers".

The subject of this study were binary mixtures of 4,4’ –(( alkane-1,(n-2)-diylbis (sulfanediyl)bis(napthalene-6,2-diyl))dibenzonitrriles, referred to as the PNSnSNP series, where n refers to the number of methylene units in the flexible alkyl spacer. We selected odd-spaced nematogens from the PNSnSNP series (n = 3, 7), which exhibit a stable NTB phase.

The data include the raw infrared spectra as a function of temperature and from a polarized beam for Both dimers. 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. DFT calculations of the molecular geometry, transition dipole moment and theoretical IR spectra for single dimers as well as dimer systems are also included.

Subject
Engineering; Physics
Keyword

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

CC0 Creative Commons Zero 1.0 CC0 Creative Commons Zero 1.0

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energy_map.zip
ZIP Archive - 41.5 MB - Mar 21, 2025 - 0 Downloads
MD5: a7f9ffa4862b2645e4bb1a02730dd198
License: CC0 Creative Commons Zero 1.0
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. These 19 files were used to create a 3d conformer energy map by scanning one of the dimer dihedral angles, while the other was fixed. File name denotes the fixed arm angle from 0 to 180. Suggested software to open: For .zip: 7-zip For .log: ChemCraft
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DFT_data.zip
ZIP Archive - 10.7 MB - Mar 21, 2025 - 0 Downloads
MD5: 39da0e79119007047a9824440fde144a
License: CC0 Creative Commons Zero 1.0
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 optimization of molecular structure and/or calculations of harmonic vibrational force constants, absolute infrared (IR) intensities, and components of transition dipole moments for the following molecular arrngaments: D-PNS7-F: PNS7 monomer in the flat conformation, D-PNS7-Up: PNS7 monomer in the upright conformation, D-PNS-Dim-F: PNS7SNP dimer in the upright conformation, Para-S1: PNS3 monomer pair in the flat conformation, PNS-Dim3-F: PNS3SNP dimer in the upright conformation, PNS-f: PNS7SNP dimer in the hairpin conformation, PNS-paraF and PNS-paraPF: a pair of PNS7 monomers, one in flat and the other in upright conformations, U2F, U-A2F and UFF: PNS7 monomer systems containing 5 molecules, in various investigated arrangements. Suggested software to open: For .zip: 7-zip For .log: ChemCraft
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IR_data.zip
ZIP Archive - 25.3 MB - Mar 21, 2025 - 0 Downloads
MD5: 0a1ae13e1cb904d99bb538a5f9af520c
License: CC0 Creative Commons Zero 1.0
The file folder contains raw data from infrared spectroscopic measurements for a sample of an symmetric liquid crystal dimer abbreviated PNSnSNP: the mesogenic group - napthalene, the bridge connecting the mesogen and aliphatic linker contains a sulfur atom on both sides, the linker - contains 3 or 7 carbon atoms in the aliphatic chain. The infrared spectra were measured using a Fourier Intrared Spectrometer (Agilent Cary 670 FTIR), as a function of temperature and polarizer rotation across the wavenumber range of 500–4000 cm⁻¹. Numbers 0 and 90 in the file name denote the polarizer angle used for the measurement. The measurements were taken with the cooling and heating rate of 5K/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.: 1600 (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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