Experimental and computational simulations of nematogenic liquid crystals based on cinnamic acid in pure and mixed state

Khushaim, Muna; Alalawy, Hafsa H.; Naoum, Magdi M.; Ahmed, Hoda A.

doi:10.1080/02678292.2021.1881832

Cited by 22 publications

(11 citation statements)

References 60 publications

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“…The DFT calculations program is one of the more interesting applied theoretical methods for LC and optical systems [40][41][42]. Prediction of the geometrical parameters for the molecular structure offers more interesting correlations between the obtained experimental results and the estimated theoretical simulations [43][44][45].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Optical and DFT Characterizations of Laterally Fluorinated Phenyl Cinnamate Liquid Crystal Non-Symmetric System

et al. 2021

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A new laterally fluorinated unsymmetric liquid crystalline homologous series, based on cinnamate linkage, named 2-fluoro-4-(4-(alkoxy)phenyl)diazenyl)phenyl cinnamate (In), was synthesized and evaluated via different experimental and computational tools. The series had different terminal alkoxy-chain lengths with a lateral F atom in the meta position with respect to the azo moiety. The experimental mesomorphic and optical investigations were carried out using differential scanning calorimetry (DSC) and polarized optical microscopy (POM). Theoretical calculations and geometrical parameter predictions were conducted using the DFT program method at B3LYP/6-311G** level of theory. The results revealed that all the designed compounds exhibited the nematic (N) mesophase enantiotropically. The nematic stability and temperature range were impacted by the terminal alkoxy chain length. Compounds with the shortest chains (I6 and I8) showed a monotropic smectic A (SmA) phase, while the longest chain derivative, I16, possessed enantiotropic Sm A phase. Theoretical density functional theory (DFT) predictions were correlated with the practically observed data from the mesomorphic investigations. Data revealed that the terminal alkoxy and lateral F groups had an essential impact on the total energy of possible geometrical structures and their physical and thermal parameters.

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Section: Introductionmentioning

confidence: 99%

Synthesis, Optical and DFT Characterizations of Laterally Fluorinated Phenyl Cinnamate Liquid Crystal Non-Symmetric System

et al. 2021

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“…23,25 The design of new structural shapes to achieve the desired applicable properties in industry is one of our interests. [26][27][28][29][30] Thus, the selection of the terminal tail, the terminal and lateral polar substituents, and the mesogenic cores are important criteria in developing novel mesomorphic materials for proper characteristic technological applications. In addition, the molecular geometry enables some considerable modications in the mesophase properties and plays an important role in the formation, kind, and thermal mesomorphic stability of the reported mesophases.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the molecular geometry enables some considerable modications in the mesophase properties and plays an important role in the formation, kind, and thermal mesomorphic stability of the reported mesophases. [26][27][28][29][30] Liquid crystalline systems with a terminal acid moiety have the ability to form strong supramolecular interactions. [31][32][33][34] There is a report of LCs formed through the interaction of aromatic carboxylic acids.…”

Section: Introductionmentioning

confidence: 99%

Novel sulphonic acid liquid crystal derivatives: experimental, computational and optoelectrical characterizations

et al. 2021

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“…The small volume of lateral substituent enables its attachment into the mesomorphic shape of the molecule without being sterically disrupted, and accordingly, the LC mesophases can still be observed. On the other hand, the increased intermolecular separation, affected by the addition of the lateral group, broadens the core portion and leads to a reduction in the lateral interactions [ 27 ]. Furthermore, the longer flexible terminal chains in the molecules enhance their orientation in parallel alignments [ 28 ].…”

Section: Introductionmentioning

confidence: 99%

Optical and Thermal Investigations of New Schiff Base/Ester Systems in Pure and Mixed States

et al. 2021

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New mesomorphic series, 4-hexadecyloxy phenyl-imino-4′-(3-methoxyphenyl)-4″-alkoxybenzoates (An), were prepared and investigated with different thermal and mesomorphic techniques. The synthesized homologous series constitutes four members that differ from each other in the terminal length of flexible chain (n) attached to phenyl ester moiety, which varies between n = 6, 8, 10, and 12 carbons. A lateral CH3O group is attached to the central benzene ring in the meta position with respect to the ester moiety. Molecular structures of all newly prepared homologues were elucidated via FT-IR, 1H and 13C NMR spectroscopy. Mesomorphic and thermal properties were examined by differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and the mesophases identified by polarized optical microscopy (POM). DSC and POM examinations revealed that all members of the present series (An) exhibit a purely enantiotropic nematic (N) phase. Comparative evaluations and binary phase diagrams were established between the present homologues and their corresponding shorter one (Bn). The examination revealed that, the length of the flexible alkoxy chain incorporated into the phenylimino moiety is highly effective on the temperature range and stability of the mesophase observed. With respect to the binary mixtures An/Bn, the exhibited N phase showed to cover the whole composition range with eutectic behavior.

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Experimental and computational simulations of nematogenic liquid crystals based on cinnamic acid in pure and mixed state

Cited by 22 publications

References 60 publications

Synthesis, Optical and DFT Characterizations of Laterally Fluorinated Phenyl Cinnamate Liquid Crystal Non-Symmetric System

Synthesis, Optical and DFT Characterizations of Laterally Fluorinated Phenyl Cinnamate Liquid Crystal Non-Symmetric System

Novel sulphonic acid liquid crystal derivatives: experimental, computational and optoelectrical characterizations

Optical and Thermal Investigations of New Schiff Base/Ester Systems in Pure and Mixed States

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