Quantum chemical study

DFT calculations indicate that the decomposition reaction of nitroethyl benzoates in the presence of 1,3-dimethylimidazolium cation takes place much faster than in the case of the non-catalyzed process. Additionally, our calculations suggest one-step polar mechanism of title reactions.

8p tocectocec 25-05-2020 13 1   Download

The quantum-chemical modeling mechanism of the [4+2]-cycloaddition reaction of 2,3 dimethylbuta-1,3-diene and methyl acrylate was conducted. Its qualitative aspects were analyzed at the molecular level by the program MOPAC2012 and semiempirical method RM1.

6p tocectocec 25-05-2020 7 1   Download

Two heterocyclic oximes (E)-N-hydroxy-1-(pyridin-2-yl)methanimine (Hp2ylm) and (E)-N-hydroxy-1-(pyridin-3-yl)methanimine (Hp3ylm) were synthesized from pyridine-2-carbaldehyde and pyridine-3-carbaldehyde, respectively.

12p tocectocec 25-05-2020 10 2   Download

A catalytic turnover of supercoiled DNA (scDNA) transformation medi-ated by topoisomerases leads to changes in the linking number (Lk) of the polymeric substrate by 1 or 2 per cycle. As a substrate of the topoisomeri-zation reaction it is chemically identical to its product; even a single catalytic event results in the quantum leap in the scDNA topology.

8p dell39 27-03-2013 34 4   Download