ABSTRACT The electrophilicity of (E)-2-aryl-1-cyano-1-nitroethenes is not sufficient to induce a zwitterionic course of their [4+2] cycloaddition to cyclopentadiene. The one-step mechanism of these reactions is indicated by the activation parameters, and the substituent and solvent effects on the reaction. GRAPHICAL ABSTRACT

Dendritic diarylcarbenium ions exhibited sufficient electrophilicity to react with unfunctionalized polystyrenes. The polymers obtained by the reaction of the first and the second generation dendritic diarylcarbenium ions with polystyrenes were well characterized by MALDI-TOF MS and SEC-MALLS analyses and observed by AFM.

Vinyl cations I+, of the structure R^C^CR" (I+: R' = R" = anisyl; R' = phenyl.R" = anisyl. I*: R' — methyl.R" = anisyl) were generated by flash photolysis of corresponding bromides. Lifetime measurements yielded the following: substitution of aromatic groups in 2-position by methyl groups largely improved the electrophilicity of the vinyl cations. The nucleophilicity of typical compounds (keton...

Four different selendiazole compounds were handled by computational chemistry methods. Compounds 1,2,3-selendiazole, 1,2,5-selendiazole, 1,2,4-selendiazole and 1,3,4-selendiazole optimized at the B3LYP/6-31G(d) level. Structural parameters examined. In structural determination, IR NMR techniques, which are spectroscopic methods, applied. Quantum chemical giving global properties such as highest...

High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...

In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...

A series of aryl nitrile-based ligands were prepared to investigate the effect of their electrophilicity on the affinity against the cysteine proteases rhodesain and human cathepsin L. Density functional theory calculations provided relative reactivities of the nitriles, enabling prediction of their biological affinity and cytotoxicity and a clear structure-activity relationship.

Superelectrophilic 7-chloro-4,6-dinitrobenzofuroxan (DNBF-Cl) and 7-chloro-4,6-dinitrobenzofurazan (DNBZ-Cl) are shown to undergo facile carbon-carbon couplings with a series of weak carbon nucleophiles consisting of a number of differently substituted indoles, 1,2,5-trimethylpyrrole and azulene, in acetonitrile. Despite the fact that steric effects preclude a coplanarity of the donor and accep...

The electrophilicity of 4 different 3-nitroindole derivatives has been evaluated by Mayr's linear free energy relationship (log k (20 °C) = s N ( E + )) and reveals unexpected values for aromatic compounds, in the nitrostyrene range.

Reactions of a diboranate with organic nitriles result in B–C bond formation and variable behaviour that is rationalised as due to substituent-dependent modulation the basicity electrophilicity Mg-coordinated nitrile intermediates.