The analysis of interactions in complexes of S (CN) 2, Se (CN) 2, SFCl and SeFCl with F−
and Cl− anions is performed here. The sulphur and selenium atoms act in these complexes …

This paper presents the quantum-topological binding approach, in which the electrostatic
and total static force density fields, F es (r) and F (r), together with the electron density …

The molecular mechanism for the NH3+ LiH→ LiNH2+ H2 reaction has been elucidated by
the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent …

Despite the usefulness of curly arrows in chemistry, their relationship with real electron
density flows is still imprecise, and even their direct connection to quantum chemistry is still …

The charge density distribution in a novel cocrystal (1) complex of 1, 3-dimethylxanthine
(theophylline) and propanedioic acid (malonic acid) has been determined. The molecules …

The distinct role of the Cu (I) in the Huisgen dipolar cycloaddition of azides to alkynes
(denoted as CuAAC) is disclosed by following the evolution of the topology of the Laplacian …

The kinetic energy is the center of a controversy between two opposite points of view about
its role in the formation of a chemical bond. One school states that a lowering of the kinetic …

Abstract Copper (I) complexes (CICs) are of great interest due to their applications as redox
mediators and molecular switches. CICs present drastic geometrical change in their excited …

In this paper, we present a novel approach to track the origin of the metal complex structure
from the topology of the α and β spin densities as an extension of the Linnett–Gillespie …

Bond-breaking and bond-forming processes are essential to describe chemical reactions;
however, a rigorous theoretical approach is needed to unequivocally define them. Herewith …