tetrahedrane is most strained and the smallest cage compound. it attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. however, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. modeling of molecules for determination of structuralproperties...

In this paper, we introduce new features of silicon in fullerane structures. Silicon, when placed a structure, increases its electron affinity and electrophilicity index, compared to placement diamondoids structure. These nanoparticles can be used make optical sensors detect viral environments. work, theoretically examine the changes UV-Visible spectrum sila-fulleranes by interacting with spike...

Twenty-three diarylcarbenium ions and 38 pi-systems (arenes, alkenes, allyl silanes and stannanes, silyl enol ethers, silyl ketene acetals, and enamines) have been defined as basis sets for establishing general reactivity scales for electrophiles and nucleophiles. The rate constants of 209 combinations of these benzhydrylium ions and pi-nucleophiles, 85 of which are first presented in this arti...

Piperlongumine is a naturally occurring small molecule recently identified to be toxic selectively to cancer cells in vitro and in vivo. This compound was found to elevate cellular levels of reactive oxygen species (ROS) selectively in cancer cell lines. The synthesis of 80 piperlongumine analogs has revealed structural modifications that retain, enhance, and ablate key piperlongumine-associate...

Hydroxyallyl cation and lithium and sodium oxyallyl cations are predicted to react with 1,3-butadiene both in a stepwise fashion and via concerted [4‡ 3] cycloaddition with so-called extended stereochemistry. With hydroxyallyl cation, the stepwise process is preferred and subsequent second bond closures generate products equivalent to those that would arise from concerted [4‡ 3] or [3‡ 2] cyclo...

Browning is a severe problem in the juice industry, which tremendously affected by quinone (Q) reactivity. Here, formation rate, electrophilicity, and oxidizing ability of different quinones were investigated. LC/MS was applied to monitor loss polyphenols model systems during storage. Mathematical modeling collected data conducted derive rate constants various reactions. Polyphenols containing ...

Quantum chemical modeling is employed to elucidate the catalytic cycle of a recently described supported cobalt compound that catalyzes water oxidation. Key features of the catalytic cycle include a supporting corrole that is rendered non-innocent early in the oxidation process and a pendant carboxylate moiety that functions as a general base to further activate a water molecule that nucleophil...

Abstract We review the early works which were precursors of Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and exact formulation Theory by Hohenberg Kohn’s theorem, we will introduce electronegativity theory hard soft acids bases. also present a general introduction to Fukui functions, their relation with nucleophilicity electrophilicity, an emphasis towards impo...