Facile synthesis,crystal growth,characterization and computational study of new pyridine-based halogenated hydrazones: Unveiling the stabilization behavior in terms of noncovalent interactions

The pyridine-based halogenated hydrazone derivatives (E)-N′-benzylidene-2-[(6″-chloroazin-2″-yl)oxy]acetohydrazide ( 6a ), (E)-N′-(3′-chlorobenzylidene)-2-[(6″-chloroazin-2″-yl)oxy]acetohydrazide ( 6b ) and (E)-N′-(3′-bromobenzylidene)-2-[(6″-chloroazin-2″-yl)oxy]acetohydrazide ( 6c ) have been obtained using 6-chloro-2-hydroxypyridine. The structure of the products ( 6a – c ) has been verified using X-ray crystallography and spectroscopic approaches. A single-crystal X-ray diffraction (SC-XRD) investigation showed that the structures are stabilized by intermolecular attractive forces. Additionally, density functional theory (DFT) has been adopted to explore the structural properties, vibrational spectra, noncovalent interactions and frontier molecular orbitals using the B3LYP/6-311 + G(d,p) level. The nonlinear optical properties of the title compounds were calculated using the CAM-B3LYP/6-311 + G(d,p) level. Frequency analysis confirmed the stability of the molecules, and an excellent correlation was observed between the DFT- and SC-XRD-based structural parameters. The SC-XRD analysis confirmed that the dimers of 6a , 6b and 6c are linked by hydrogen-bonding interactions. Natural bond orbital (NBO) analysis also reconfirmed the strength of intermolecular hydrogen-bonding and hyperconjugative interactions. NBO investigation was also utilized to analyze the atomic charges. Moreover, Fourier transform infrared and natural population analyses endorsed that there are significant N&bond;H⋅⋅⋅O&dbond;C hydrogen-bonding linkages in dimeric structures of the compounds. The hydrogen-bonding network and different sorts of hyperconjugative interactions are the main reasons for the stability of the products in the solid state. The highest occupied and lowest unoccupied molecular orbital energies and first-order nonlinear optical properties of these molecules are reported. The quantum chemical parameters were derived using frontier molecular orbital energies.     

PIXE data analysis by two-dimensional correlation mapping techniques: Analysis of chloride and sulfate ions attack in homemade mortar samples

Chloride and sulfate ions ingress behaviors in concrete are more complex and complicated processes than can be described by Fick's law of diffusion. A new approach based on two-dimensional correlation mapping (2D-CM) and particle-induced X-ray emission (PIXE) spectra was successfully applied to describe their transportation process. The use of hybrid 2D correlation enabled a fast comparison of ions ingress, whereas multiple perturbation correlation spectroscopy enabled the study of compositional factor affecting the ingress process. It was shown that by rearranging the same data in different ways, different techniques of 2D-CM could be applied and new information could be derived. The 2D-CM findings were in line with the classical PIXE analysis and consistent with the underlying physics of the experiments, which suggested that it will be a powerful and fast data analysis tool for PIXE spectra.     

Synthesis of new 4-methyl-3-piperidones via an iron-catalyzed intramolecular tandem isomerization–aldolisation process

A new versatile synthesis of 3-piperidones is described, starting from amino acids. It uses, as a key step, an iron carbonyl-mediated intramolecular tandem isomerization–aldolisation reaction. These new heterocycles appear as useful scaffolds for the total synthesis of various types of bioactive molecules.     

Novel lanthanum sulfide–decorated zirconia nanohybrid for enhanced electrochemical oxygen evolution reaction

Journal of Solid State Electrochemistry - Metal sulfide and oxides have drawn interest as economical substitutes to noble metal catalysts due to their ability for oxygen evolution reaction (OER)...     

Wild Olive Oil as a Novel and Sustainable Feedstock for Biodiesel Production: Overviewed Various Feedstock,Methodologies and Reaction Mechanisms of Different Catalysts

Catalysis Surveys from Asia - The over-consumption of petroleum fuel due to the progressive increase in population, transportation, industrialization, modernization as well as improvement in the...     

Morphologically Divergent Development of SnS Photocatalysts from Under-Utilized Ionic Precursors of SILAR Process

Journal of Cluster Science - Successive ionic layer adsorption and reaction (SILAR) process has been diversely used for deposition of various metal chalcogenides. SnS is one of them. Owing to the...     

Highly sensitive non-enzymatic glucose sensor based on copper oxide nanorods

Journal of Nanoparticle Research - Highly sensitive low-cost non-enzymatic glucose sensor of copper oxide (CuO) nanorods (NRs) was successfully fabricated using a two-step anodization method with...