A combined experimental and DFT investigation of mono azo thiobarbituric acid based chalcone disperse dyes

Omar, Alaa Z.; Mahmoud, Mona N.; El‐Sadany, Samir K.; Hamed, Ezzat A.; El‐Atawy, Mohamed A.

doi:10.1016/j.dyepig.2020.108887

Cited by 35 publications

(19 citation statements)

References 31 publications

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“…Simulations of computational calculations for the molecular-shaped parameters offered interesting correlations between the experimental findings and theoretical predictions [ 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 ].…”

Section: Introductionmentioning

confidence: 99%

Synthetic, Mesomorphic, and DFT Investigations of New Nematogenic Polar Naphthyl Benzoate Ester Derivatives

et al. 2021

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Four new non-symmetrical derivatives based on central naphthalene moiety, 4-((4–(alkoxy)phenyl) diazenyl)naphthalen–1–yl 4–substitutedbenzoate (In/x), were prepared, and their properties were investigated experimentally and theoretically. The synthesized materials bear two wing groups: an alkoxy chain of differing proportionate length (n = 6 and 16 carbons) and one terminal attached to a polar group, X. Their molecular structures were elucidated via elemental analyses and FT-IR and NMR spectroscopy. Differential scanning calorimetry (DSC) and polarized optical microscopy (POM) were carried out to evaluate their mesomorphic properties. The results of the experimental investigations revealed that all the synthesized analogues possess only an enantiotropic nematic (N) mesophase with a high thermal stability and broad range. Density functional theory (DFT) calculations were in accordance with the experimental investigations and revealed that all prepared materials are to be linear and planar. Moreover, the rigidity of the molecule increased when an extra fused ring was inserted into the center of the structural shape, so its thermal and geometrical parameters were affected. Energy gap predictions confirmed that the I16/c derivative is more reactive than other compounds.

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Section: Introductionmentioning

confidence: 99%

Synthetic, Mesomorphic, and DFT Investigations of New Nematogenic Polar Naphthyl Benzoate Ester Derivatives

et al. 2021

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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]. This will offer the predictions of the preferred molecular shape in the gas phase, but the presence of these materials in the condensed phase leads to a slight difference in resulted energy [46].…”

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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“…Because of its higher performance and consistent computational output, density functional theory (DFT) has lately emerged as a promising technique. Many researchers have recently become interested in material design based on computational prediction [ 22 , 23 , 24 , 25 , 26 , 28 , 29 , 30 , 31 , 32 ]. The mutual interaction of several optical factors demands stimulated information regarding molecular orbital energies and LC molecular geometries.…”

Section: Introductionmentioning

confidence: 99%

New Advanced Liquid Crystalline Materials Bearing Bis-Azomethine as Central Spacer

et al. 2022

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In this study, a homologous series of novel liquid crystalline compounds bearing the bis-azomethine central linkage (–CH=N-N=CH–), namely ((1E,1′E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(4,1-phenylene) dialkanoate (In), was synthesized, and the mesophase and thermal properties were investigated theoretically and experimentally. The molecular structures of the prepared compounds were determined using elemental analysis, NMR, and FT-IR spectroscopy. The mesophase transitions were detected by differential scanning calorimetry (DSC), and the mesophases were identified using polarized optical microscopy (POM). The results indicated that the derivative with the shortest length (I5) was purely nematogenic, while the other homologues (I9 and I15) possessed SmC mesophases. The optimal geometrical structures of the investigated group were derived theoretically. The estimated results demonstrated that all homologues were mesomorphic, and their type depended on the length of the terminal chains. Computations based on density functional theory (DFT) were used to explain the experimental data. The calculated dipole moment, polarizability, thermal energy, and molecular electrostatic potential all showed that it was possible to predict the mesophase type and stability, which varied according to the size of the molecule.

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A combined experimental and DFT investigation of mono azo thiobarbituric acid based chalcone disperse dyes

Cited by 35 publications

References 31 publications

Synthetic, Mesomorphic, and DFT Investigations of New Nematogenic Polar Naphthyl Benzoate Ester Derivatives

Synthetic, Mesomorphic, and DFT Investigations of New Nematogenic Polar Naphthyl Benzoate Ester Derivatives

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

New Advanced Liquid Crystalline Materials Bearing Bis-Azomethine as Central Spacer

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