Synthesis, Characterization, Molecular Docking, and Investigation of Antibacterial Properties of New Derivatives of 1-H-Phenanthro [9,10-d] Imidazole.

In this study, several imidazole derivatives in one pot multicomponent reaction from various aldehydes 1(a-z), 9,10-phenanthrenequinone, or benzyl (2), and ammonium acetate (3) were synthesized in the presence of acetic acid (AcOH) under reflux conditions at 120 °C. Also, the photochromic properties of synthesized compounds were investigated in AcOH as a solvent under laboratory conditions at a temperature of 120 °C. Moreover, the antibacterial activity of the synthesized compounds was investigated.

Potential Energy Surfaces of Vinylogous Wolff Rearrangement: NBO Analysis and Molecular Dynamic Simulation.

The potential energy surfaces of the Vinylogous Wolff Rearrangement, an alternative process for the Wolff Rearrangement that takes place β,γ-unsaturated diazoketones have been fully explored employing M062X model chemistry and in a complementary task by means of the CASSCF method. The NBO analysis has been invoked to reveal the alternations of orbital occupancies and their stabilization energies through some of the critical structures located on the pathways. The calculations establish a two steps process for each pathway involving a second higher energy transition state that seems likely to be the rate determining step in agreement with experimental results.

Stabilizing Pd on magnetic phosphine-functionalized cellulose: DFT study and catalytic performance under deep eutectic solvent assisted conditions.

A highly efficient metal-based nanocatalyst was developed by stabilization of palladium nanoparticles on magnetically retrievable phosphine-functionalized cellulose (FeO@PFC-Pd(0)). The synthesized nanocatalyst was characterized by various techniques such as FT-IR, XRD, FE-SEM, TEM, EDX, UV-vis, ICP, TGA, BET and VSM. Moreover, to investigate the metal-ligand interactions present in the nanocatalyst, covalent and electrostatic interactions, density functional theory (DFT) and quantum theory of atoms in molecule (QTAIM) methods were employed.

Silver(I) dithiocarbamate on modified magnetic cellulose: Synthesis, density functional theory study and application.

A magnetically retrievable catalytic system involving Ag(I) dithiocarbamate supported on functionalized cellulose was prepared. The structure of this hybrid nano-composite was characterized by various techniques. In addition, to describe the metal-ligand interactions present in the nano-composite, covalent and electrostatic interactions, density functional theory model and quantum theory of atoms in molecule method were employed.

Palladium acetate supported on amidoxime-functionalized magnetic cellulose: Synthesis, DFT study and application in Suzuki reaction.

A highly efficient and magnetically retrievable catalytic system involving Pd (II) acetate supported on amidoxime-functionalized cellulose nano-magnetic catalyst (nano-FeO@AOFC/Pd(II)) was prepared. The structure of the organic-inorganic hybrid nanocomposite has been confirmed using various physicochemical techniques such as FT-IR, XRD, TGA, VSM, XPS, HRTEM, SAED, SEM, CHNS, EDAS and ICP-OES. In addition, to describe and go insight to the metal-ligand interactions present in the nano-FeO@AOFC/Pd (II) composite, covalent and electrostatic interactions, density functional theory (DFT) model and quantum theory of atoms in molecule method were employed.

Dynamic NMR and computational study of 5,5-dimethyl-3,4-di-p-tolyl-2-cylopenten-1-one.

The restricted rotation of p-tolyl moiety in 5,5-dimethyl-3,4-di-p-tolyl-2-cyclopenten-1-one was studied by variable temperature NMR spectroscopy at a temperature range of 218-368 K. A free rotation, in NMR time scale, was observed at temperatures higher than 368 K; while, the rotation froze below 248 K. From dynamic NMR analysis, the Arrhenius energy of activation ΔG‡ was calculated as 56.