Temperature-Dependent Infrared Spectroscopy Studies of a Novel Antiferroelectric Liquid-Crystalline Thiobenzoate

Drużbicki, Kacper; Kocot, A.; Mikuli, Edward; Ossowska‐Chruściel, M. D.; Chruściel, J.

doi:10.1021/jp305099v

Cited by 6 publications

(10 citation statements)

References 44 publications

(67 reference statements)

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“…The temperature dependent FT-IR studies of the aligned MHPSBO10 samples are the topic of separate paper and will be presented along with the polarized spectra analysis. 11 The present analysis was based on the room temperature spectra, where the bands are sharpest and better resolved, due to absence of reorientational dynamics which occurs in the liquid crystalline state.…”

Section: ■ Characteristic Of Mhpsbo10mentioning

confidence: 99%

“…The most prominent band was observed at 905 cm −1 in FT-IR spectroscopy and may be assigned to the rocking deformation of the thioester group significantly coupled with the ν(CS). Some background calculations, 14 performed with the strong electric fields applied to the mesogenic core, indicated that this vibration is sensitive to the Coulombic interactions and the electron density distribution within the central core, which affect the CS bond length. Elongation of this bond is reflected by the frequency shifts toward the lower wavenumbers.…”

Section: ■ Characteristic Of Mhpsbo10mentioning

confidence: 99%

“…The temperature dependent FT-IR studies of the title compound are the topic of a separate paper and will be presented in detail elsewhere . The results were limited here to the middle range of frequencies (3250–550 cm –1 ), due to its most applicable potential.…”

Section: Introductionmentioning

confidence: 99%

“…The temperature dependent FT-IR studies of the title compound are the topic of a separate paper and will be presented in detail elsewhere. 11 The results were limited here to the middle range of frequencies (3250−550 cm −1 ), due to its most applicable potential. The analysis of the low-frequency vibrational spectrum, in the context of the crystalline structure and the solid-state polymorphism, is also out of interest of the present work and will be discussed in another paper.…”

Section: ■ Introductionmentioning

confidence: 99%

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Complex Vibrational Analysis of an Antiferroelectric Liquid Crystal Based on Solid-State Oriented Quantum Chemical Calculations and Experimental Molecular Spectroscopy

et al. 2012

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The experimental and theoretical vibrational spectroscopic study of one of a novel antiferroelectric liquid crystals (AFLC), known under the MHPSBO10 acronym, have been undertaken. The interpretation of both FT-IR and FT-Raman spectra was focused mainly on the solid-state data. To analyze the experimental results along with the molecular properties, density functional theory (DFT) computations were performed using several modern theoretical approaches. The presented calculations were performed within the isolated molecule model, probing the performance of modern exchange-correlations functionals, as well as going beyond, i.e., within hybrid (ONIOM) and periodic boundary conditions (PBC) methodologies. A detailed band assignment was supported by the normal-mode analysis with SQM ab initio force field scaling. The results are supplemented by the noncovalent interactions analysis (NCI). The relatively noticeable spectral differences observed upon Crystal to AFLC phase transition have also been reported. For the most prominent vibrational modes, the geometries of the transition dipole moments along with the main components of vibrational polarizability were analyzed in terms of the molecular frame. One of the goals of the paper was to optimize the procedure of solid-state calculations to obtain the results comparable with the all electron calculations, performed routinely for isolated molecules, and to test their performance. The presented study delivers a complex insight into the vibrational spectrum with a noticeable improvement of the theoretical results obtained for significantly attracting mesogens using modern molecular modeling approaches. The presented modeling conditions are very promising for further description of similar large molecular crystals.

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Section: ■ Characteristic Of Mhpsbo10mentioning

confidence: 99%

Section: ■ Characteristic Of Mhpsbo10mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Complex Vibrational Analysis of an Antiferroelectric Liquid Crystal Based on Solid-State Oriented Quantum Chemical Calculations and Experimental Molecular Spectroscopy

et al. 2012

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“…in the chiral center, ν(C=O)chiral_c., and in the rigid core, ν(C=O)core (at 1750-1700 cm -1 ). These bands are sensitive to various intra-and inter-molecular interactions, and they can be easily analyzed as they are well-separated from other bands [40,41]. Moreover, also other bands (e.g., in the wavenumber regions of asymmetric ν(C-H)asym and symmetric ν(C-H)sym C-H stretching vibrations, of ρ(C-H) rocking vibrations and of asymmetric ν(C-O-C)asym and symmetric ν(C-O-C)sym C-O-C stretching vibrations) were taken into account.…”

Section: Dft Calculations Vs Ftir Resultsmentioning

confidence: 99%

Vibrational Dynamics of a Chiral Smectic Liquid Crystal Undergoing Vitrification and Cold Crystallization

et al. 2020

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Vibrational dynamics in the glass transition and the cold crystallization process of (S)-4′-(1-methyloctyloxycarbonyl) biphenyl-4-yl 4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy) heptyl-1-oxy]-benzoate (3F7HPhH7) was studied by Fourier transform infrared spectroscopy (FTIR) during cooling/heating experimental runs. The measured spectra processing was supported by quantum chemical density functional theory (DFT) calculations (frequency assignments). The perturbation-correlation moving window two-dimensional analysis (PCMW2D) was performed to examine how the height of individual absorption bands change under with temperature. Two-dimensional correlation analysis (2D-COS) was used to detect freezing-in or activation of the stochastic movements during the vitrification and the cold crystallization processes. Upon cooling, the vitrification process involves freezing-in of the stochastic movements of ester groups. Upon heating, as the cold crystallization process begins, the first to respond are the vibrations of the C–O–C and C=O groups in the rigid core.

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Vibrational spectra of chiral 3FmX1PhX26 homologues (m = 5, 6; X1 = H, f; X2 = F) in isotropic liquid, smectic and crystal phases

et al. 2023

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Temperature-Dependent Infrared Spectroscopy Studies of a Novel Antiferroelectric Liquid-Crystalline Thiobenzoate

Cited by 6 publications

References 44 publications

Complex Vibrational Analysis of an Antiferroelectric Liquid Crystal Based on Solid-State Oriented Quantum Chemical Calculations and Experimental Molecular Spectroscopy

Complex Vibrational Analysis of an Antiferroelectric Liquid Crystal Based on Solid-State Oriented Quantum Chemical Calculations and Experimental Molecular Spectroscopy

Vibrational Dynamics of a Chiral Smectic Liquid Crystal Undergoing Vitrification and Cold Crystallization

Vibrational spectra of chiral 3FmX1PhX26 homologues (m = 5, 6; X1 = H, f; X2 = F) in isotropic liquid, smectic and crystal phases

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