ELF topological analyses of bonding changes in non-polar, polar and ionic organic
reactions involving the participation of CC (X) double bonds make it possible to establish a …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

The effective upgrading of renewable resources into high value-added chemicals is of great
significance to achieve sustainable economic development as well as the practical …

Even at the end of the twentieth century, the view of the one-step [4+ 2] cycloaddition (Diels-
Alder) reaction mechanism was widely accepted as the only possible one, regardless of the …

This work discusses the dependence of transition state geometries on the choice of quantum
chemical optimization method for the extensively studied Diels–Alder reaction. Rather …

Mechanistic aspects of reactions between β-trifluoromethylated nitroethenes and
cyclopentadiene has been examined using DFT computational methods It was found, that all …

DFT calculations indicate that reactions of methyl α, p-dinitrocinnamate with vinyl-alkyl
ethers are of a polar nature, and zwitterionic structures may arise during their course …

DFT calculation results shed a new light on the mechanism of cycloaddition reaction
between tetrafluoroethene and cyclopentadiene. The unique influence of fluorine atoms on …

We have employed hybrid DFT and SCS-MP2 calculations at the SMD-PCM–6-311++ G (2d,
2p)//6-31+ G (d) level to investigate the relationship between three possible channels for …

1, 3-Dipolar dearomatizing cycloadditions between a non-stabilized azomethine ylide and 3-
cyanoindoles or benzofuran afford the corresponding 3D-heterocycles bearing a quaternary …