The base-catalyzed isomerization of N-propargylamides or carbamates may furnish N-allenyl compounds (allenamides/allencarbamates) or further evolve to N-alkynyl compounds (ynamides or yncarbamates). The particular fate of this reaction varies from experiment to experiment and there is no clear rule for predicting the reaction outcome for a particular structure. With the support of ab initio and...

A DFT modeling of the transition state of oxidative dehydrogenation of ethylbenzene over zirconium vanadate catalyst has been carried out. Computations confirm a Mars-Van-Krevelen type redox mechanism in which the catalyst abstracts a hydrogen atom from the hydrocarbon and catalyst is reduced. The reduced catalyst is reoxidized by oxygen from air. Computations suggest the formation of a hydroxy...

The widely known Discrete Fourier Transform (DFT), the frequency-domain representation of a finite-length time-domain sequence is an orthogonal transform and has been for very long time found many application. popularity DFT increased tremendously after publication Fast (FFT) algorithm by Cooley Tukey in 1965 <xref ref-type="bibr" rid="ref1" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:...

Transition metal (Cd(II), Co(II), Cu(II), Fe(III), Ni(II), Pd(II), Pt(II), Ru(III), Zn(II)) complexes of cefoperazone (CFP) were synthesized and their spectroscopic (IR, UV-Vis), magnetic, thermal (DTA-TG) mass investigations conducted to characterize the metal-based complexes. Detailed insights into electronic structures provided by performing density functional theory (DFT) computations. Thei...

With current therapies becoming less efficacious due to increased drug resistance, new inhibitors of both bacterial and malarial targets are desperately needed. The recently discovered methylerythritol phosphate (MEP) pathway for isoprenoid synthesis provides novel targets for the development of such drugs. Particular attention has focused on the IspH protein, the final enzyme in the MEP pathwa...

The synthesized oligo [4-(methoxyphenyl) acetonitrile] (OMPA) was chemically modified by Knoevenagel condensation of OMPA with dimethylformamide dimethyl acetal (DMF-DMA). obtained oligomer is composed short chains poly [3-(dimethylamino)-2-(4-methoxyphenyl)acrylonitrile] and denoted OMFA. Experimental measurements: ultraviolet-visible (UV-vis), steady-state time-resolved photoluminescence spec...

In an effort to determine the thermochemistry of established organometallic transformation, well documented reaction alkynes with a palladacycle was investigated by isothermal titration calorimetry (ITC). Although mechanism insertion unsaturated substrates into Pd−C bond cyclopalladated compounds is known, no information available so far about their thermochemistry. The enthalpies reactions Ph−...

Despite decades of extensive studies, the atomic-scale structure active sites in heterogeneous Ziegler–Natta (ZN) catalysts, one most important processes chemical industry, remains elusive and a matter debate. In present work, ZN catalysts absence ethylene, referred to as dormant sites, is elucidated from magnetic resonance experiments carried out on samples reacted with increasing amounts BCl3...

An air-stable dicationic Zn2+ complex (1) in a tripod-type ligand with non-bound phosphorus base and three pyridinyl “arms” (TPPh) was synthesized. Remarkably, while 2 mol% of 1 at room temperature selectively catalyzed dehydrogenative borylation terminal alkynes HBPin, lower loading (0.5 mol%) 90 °C promoted hydroboration reaction the same skipping step. The mode action proposed based on exper...