An anti-neoplastic fluoro-substituted dispiro-oxindole is described along with theoretical studies and single crystal X-ray analysis.

The [4π + 4π] photodimerization process of the 9-substituted anthracene derivative crystalline 9-methylanthracene (9-MA) was investigated using time-resolved X-ray powder diffraction. The study was carried out in-situ using a CCD area detector. Sequential and parametric Rietveld refinement was applied for quantitative phase analysis. The results of traditional sequential Rietveld refinement showed that the evolution of the dimerization process can be described using the Johnson-Mehl-Avrami-Kolmogorov (JMAK) model. The parameters of the JMAK equation were obtained successfully by parametric Rietveld refinement and suggest that the reaction follows heterogeneous nucleation and one-dimensional growth with a decreasing nucleation rate.

Super‐hydrophobic (SH) surfaces have garnered significant attention due to their potentially diverse range of applications (e.g., self‐cleaning surfaces, waterproof fabrics, non‐stick containers, and microfluidics). The manufacturing methods of SH surfaces are generally expensive and often require specialized tools. In this study, we employed simplified production methods, and we focused on cheap chemical modification of common polymers using nanocomposites to create SH surfaces. Polymer nanocomposites have many advantages as a coating by increasing volume/area of nanoparticles. Coating clarity, surface hydrophobicity, roughness, electrical properties, and crystallinity are some unique behaviors of nanocomposites. We studied the physical properties of these chemically modified polymers to explore the acquired SH property. We investigated SH films using many techniques such as size‐exclusion chromatography (SEC), X‐ray diffraction (XRD), differential scanning calorimetry (DSC), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and dynamic light scattering (DLS). Our goal was to verify that these materials could be used as SH films that acted as cleaned, solid surfaces in direct contact with packaging surfaces. POLYM. COMPOS., 38:E147–E156, 2017. © 2016 Society of Plastics Engineers

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An anti-oncological active spiro-oxindole 7 was synthesized regioselectively via [3+2]-cycloaddition reaction of azomethine ylide to exocyclic olefinic linkage of 4-piperidone 6, exhibiting properties against diverse tumor cell lines including leukemia, melanoma and cancers of the lung, colon, brain, ovary, breast, prostate, and kidney. Compound 7 crystallizes in the monoclinic system and P21/c space group with four molecules in the unit cell. The structure was also studied by AM1, PM3 and DFT techniques. DFT studies support the reaction's stereochemical selectivity and determine the molecular electrostatic potential and frontier molecular orbitals.

Two 3-(arylmethylidene)pyrrolidine-2,5-diones, 12a and 12b, were synthesized and characterized by powder X-ray diffraction utilizing a high-resolution synchrotron X-ray powder technique as well as DFT calculations.

in Wiley Online Library (wileyonlinelibrary.com).3-(2,4-Dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-11-methyl-4-phenyl-4,5,11-triazatricyclo [6.2.1.0*2,6*]undec-5-ene (3) was synthesized in a stereoselective manner. Single crystal X-ray study of 3 revealed that the structure belongs to the triclinic system with space group P1 . The structure is further stabilized by an intermolecular C-H … π interaction. Molecular mechanics force field (MM + ), followed by either semi-empirical AM1 or PM3, was used to calculate the optimized geometrical parameters of 3. The determined theoretical geometry parameters were found to be in good agreement with the parameters obtained by a single-crystal study. Vibrational frequencies and gauge-independent atomic orbital, 1 H-NMR and 13 C-NMR chemical shifts were computed at B3LYP/6-31G(d) level of theory. Moreover, the molecular electrostatic potential of 3 has been calculated exhibiting that the most electrophilic site of 3 is the N-3 atom; however, the nucleophilic site is distributed on the H atoms of dichlorophenyl groups. The frontier molecular orbitals of 3 have been determined by the same technique.

Mechano heterocyclic chemistry is a recent quickly growing technique draws the attention of hetrocyclic chemists towards the use of grindstone technique in a solvent free green efficient clean synthesis of many heterocyclic systems. α,β-Epoxy ketones were used as a unique scaffold for synthesis of stable hydroxyazoles. The key advantage of grinding technique over the conventional thermal technique includes its simple, solvent free conditions, as well as facile work up with high yield economy. It is also successful in achieving three of the green chemistry objectives of a solvent free, high atom economy, save energy thus combining the features of both economic and environmental advantages.