Nanoimpact electrochemistry (NIE) is a straightforward analytical technique to study at high throughput the reactivity of single nanoparticles (NPs) colliding with biased ultramicroelectrode (UME). As NIE can reveal both NP size and catalytic activity, this strategy be employed establish relationships between these two descriptors. Herein, it shown that electrode material crucial for visualizin...

The [3+2] cycloaddition reaction of N-aryl-C-carbamoylnitrone (nitrone 1) with N-arylitaconimide (ethylene 2) was computationally studied using the B3LYP/6-31G(d) level theory. An analysis different energetic profiles and transition states’ optimized structures clearly indicated that this 32CA occurred through a non-polar, asynchronous, one-step mechanism, favoring formation ortho–endo cycloadd...

The title compound (2,2'-(piperazine-1,4-diyl)bis(N'-((E)-5-chloro-2-hydroxybenzylidene) acetohydrazide) (5-ClPAH) was synthesized by reacting 1,4-Piperazinediacetic acid, 1,4-dihydrazide and 5 -Chloro-2-hydroxybenzaldehyde. Mass spectrometry, 1H, 13C-NMR, IR results of the were examined. Many information about physical chemical properties 5-ClPAH can be obtained theoretical calculations. Densi...

This study presents some mathematical methods for estimating the critical properties of 40 different types of alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the ...

Four carbanion monosubstituted 4’-aryl-1,2,4-triazol-1-ium-4-R2-phenacylids, used as precursors in obtaining new heterocyclic compounds, and their corresponding derivatives belonging to the C2v point group of symmetry were studied by computational means dimethylformamide (DMF) solutions compared with isolated state. The changes computed parameters induced solvent those molecules analyzed this p...

mammography has been recognized as the best method of screening for breast cancer, for a long time. although the sensitivity of mammography is acceptable, it has limited specificity and a radiologist should be aware of limitations and pitfalls. there are different positive findings in mammography which are descriptors of breast disease including benign lesions or breast cancer. in this talk i w...

A semiempirical molecular-orbital method (CAChe) was applied to delineate the relationship between the cytotoxicity (evaluated by 50% cytotoxic concentration, CC50) of 11 3-formylchromone derivatives and 15 chemical parameters (descriptors). The most stable conformation of all these compounds was exhibited by the planar structure. Compounds [2], [3], [4] and [9] had additionally protruding bran...