1,1-Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used herbicide exhibits interesting structural and conformational properties and a notable biological activity. A detailed analysis on the vibrational, molecular and electronic characteristics of fenuron has been carried out. Potential energy scans (PESs) performed at the B3LYP/6-311++G(d,p) level of theory predicted two possible minima corresponding to the optimized anti and synforms resulting from the internal rotation about the N-C bond. The presence of an auxochrome together with the interaction with DMSO solvent exhibited a blue shift corresponding to the C=O orbitals. Delocalization of HOMO and LUMO orbital facilitated the charge transfer effect in the molecule. The calculated HOMO-LUMO energies, chemical potential, energy gap and global hardness suggested a low softness value for the compound while its biological activity was described by the value of electrophilicity. Chlorine substitution in the phenyl ring influenced the orbital delocalization for ortho and para substitutions but that of meta remained unaffected. NLO properties were noticed to increase due to chlorine substitution in the parent molecule. The docking results suggested that the compound exhibits an inhibitory activity against mitochondrial ubiquinol-cytochrome-c reductase and can be developed as a potential anticancer agent.

The removal of Basic Blue-41 dye molecules was carried out by using two doped porous clay heterostructures by aluminum (Al) or zirconium (Zr) species. The proposed method of synthesis showed its efficiency, starting from Al or Zr intercalated hydrolyzed species, prior to its reaction with dodecylamine (C₁₂ amine) and tetraethyl orthosilicate (TEOS) as a silica source. The intercalated precursors and their porous clay heterostructures (PCH) derivatives were characterized by different techniques. Solid NMR technique proved the presence of Al species into the intercalated silica between the clay sheets, and in addition to Si in different environments within the PCH materials. The Zr-PCH material exhibited a higher surface area and pore volume compared to its Al-PCH counterpart, with a mesoporous character for both materials. A maximum removed amount of 279 and 332 mg/g was achieved and deduced from the Langmuir equation. The regeneration tests revealed that the removal efficiency of Zr-PCH was retained after five regeneration runs, with a loss of 15% of the original value; meanwhile, the Al-PCH lost 45% of its efficiency after only three cycles. A single-stage batch design was proposed based on the Langmuir isotherm parameters. The increase of the removal capacity of Zr-PCH led to the reduction of the required amounts for the target removal of BB-41 dye compared to Al-PCH.

The liquid crystalline materials named (E)-4-(2-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)hydrazineylidene)methyl)phenyl and 4-(alkoxy)benzoate, In, were synthesized and their mesomorphic behaviors were examined. The chemical structures of the produced compounds were confirmed by Fourier-transform infrared spectroscopy (FT-IR), NMR, and elemental analysis. Differential scanning calorimetry (DSC) and polarized optical microscopy were used to investigate the mesomorphic properties of designed heterocyclic derivatives. All the compounds tested had suitable thermal stability and enantiotropic behavior of smectogenic temperature ranges. Furthermore, the enantiotropic smectic C phases were observed to cover all the homologues. Moreover, computational investigations corroborated the experimental findings of the mesomorphic behavior. The reactivity parameters were computed for the derivatives and linked with the experimental data. Theoretical calculations revealed that the polarizability of the studied series increases with the chain length, whereas the HOMO–LUMO energy gap or other reactivity descriptors were less sensitive to the size of the system. On the other hand, the predicted thermodynamic parameters revealed the size dependence of thermal stability of the compounds.

A homologous set of liquid crystalline materials (Tn) bearing Schiff base/ester linkages were prepared and investigated via experimental and theoretical techniques. Terminal flexible groups of different chain lengths were connected to the end of phenylbenzoate unit while the other end of molecules was attached to the heterocyclic pyridine moiety. The molecular structures of the designed molecules were evaluated by FT-IR, NMR spectroscopic analyses, whereas their mesomorphic properties were investigated by polarized optical microscopy (POM) and differential scanning calorimetry (DSC). They all exhibited dimorphic properties with the exception of the members having the shortest and longest terminal flexible chains (n = 6 and 16), which were monomorphic. The T16 derivative was further found possessing purely smectic A (SmA) mesophase while others have their lengths covered by nematic (N) phase. Moreover, the computational evaluation of the azomethine derivatives was carried out using a DFT approach. The polarity of the investigated derivatives was predicted to be appreciably sensitive to the size of the system. Furthermore, the Frontier molecular orbitals analysis revealed various distributions of electron clouds at HOMO and LUMO levels.

A novel liquid crystal homologous series based on the benzene sulphonic acid moiety, namely ( E )-4-((4-((4-(alkoxy)benzoyl)oxy)benzylidene)amino)benzenesulfonic acid (Sn), was synthesized and examined via different experimental and theoretical measurements.

Na-magadiite materials were prepared from a gel containing a silica source, sodium hydroxide, and water via hydrothermal treatment at different temperatures (130 °C to 170 °C) and periods of time (1 day to 10 days). In this study, four silica sources were selected (fumed silica, colloidal silica, Ludox HS-40%, and Ludox AS-40%). Variable conditions such as sodium hydroxide and water contents were explored at a specific temperature and reaction time. The obtained materials were characterized by using X-ray diffraction (XRD), thermogravimetry differential thermal analysis TG-DTA, scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX), Fourier Transform Infrared spectroscopy (FTIR), solid ²⁹Si magic angle spinning magnetic nuclear resonance (MAS MNR, and nitrogen adsorption isotherms. A pure Na-magadiite phase was obtained from the four silica sources at a synthesis temperature of 150 °C after a period of one to two days with a characteristic basal spacing of 1.54 nm. At a longer reaction time of 3 days and a higher temperature of 170 °C, Na-kenyaite with a basal spacing of 2.01 nm was achieved, in addition to a quartz phase. The content of water or sodium hydroxide in the gel affected the nature of the prepared phases. A cauliflower-like morphology was obtained from colloidal silica sources, while a different morphology was achieved using solid fumed silica. The ²⁹Si solid NMR confirmed the presence of Q³ and Q⁴ silicon sites in the Na-magadiite materials. The optimal Na-magadiite materials at 150 °C for 2 days were assessed for their ability to remove Basic Blue-41 dye from artificially contaminated aqueous solution. The Langmuir equation was used to estimate the maximum removal capacity. A maximum removal capacity of 219 mg/g was achieved using Na-magadiite prepared from a Ludox-HS40% silica source, and a maximum removal capacity of 167 mg/g was observed for Na-magadiite prepared from fumed silica. Basic Blue-4’s removal percentage was enhanced at basic pH levels (8 to 10) to a maximum of 95%. These materials could be regenerated for seven cycles of reuse with a reduction of 27 to 40% of the original values. Therefore, Na-magadiite materials are promising and efficient removal agents for the removal of Basic Blue-41 from effluents.