The structure elucidation of the isomeric mixture of 3-[L-threo-2,3,4-tri -hydroxy-1-(phenyl-hydrazono)butyl] quinoxalin-2(1H)-one in dimethyl sulfoxide solution revisited: experimental and theoretical study

El‐Atawy, Mohamed A.; Hegazi, Abdelrahman H.; Khalaf, Mohamed Al; Amer, Adel

doi:10.1007/s11224-019-01445-3

Cited by 4 publications

(3 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

“…Today, computational quantum chemistry of newly constructed materials has attracted attention for its many potential applications [ 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 ]. The DFT method is a good performance theoretical tool and gives excellent computational results.…”

Section: Introductionmentioning

confidence: 99%

Induced Nematic Phase of New Synthesized Laterally Fluorinated Azo/Ester Derivatives

et al. 2021

Self Cite

View full text Add to dashboard Cite

A new series of laterally fluorinated mesomorphic compounds, namely 2-fluoro-4-((4-(alkyloxy)phenyl)diazenyl)phenyl 4-substitutedbenzoate (Inx) were prepared and evaluated for their mesophase behavior. The synthesized series constitutes five members that possess different terminally attached polar groups (X). Their molecular structures were confirmed by elemental analyses and both FT-IR and NMR spectroscopy. Examination of the prepared derivatives was conducted via experimental and theoretical tools. Mesomorphic investigations were carried by polarized optical microscopy (POM) and differential scanning calorimetry (DSC). DSC and POM measurements indicated that except for the un-substituted analogue, all other derivatives were purely nematogenic, possessing their nematic (N) mesophase enantiotropically. This is to say that insertions of terminal polar substituents on their mesogenic structures induced the N phase. In addition, the location of lateral and terminal polar moieties played a considerable role in achieving good thermal N stability. Computational calculations were investigated to determine the deduced optimized molecular structures. Theoretical data indicated that both size and polarity of the terminal substituent (X) have essential impact on the thermal parameters and optical properties of possible geometries.

show abstract

The structure elucidation of the isomeric mixture of 3-[L-threo-2,3,4-tri -hydroxy-1-(phenyl-hydrazono)butyl] quinoxalin-2(1H)-one in dimethyl sulfoxide solution revisited: experimental and theoretical study

Cited by 4 publications

References 39 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

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

Induced Nematic Phase of New Synthesized Laterally Fluorinated Azo/Ester Derivatives

Contact Info

Product

Resources

About